TG100-115

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 7ACH1U1E2M
EPA CompTox DTXSID20218009

Structure

InChI Key UJIAQDJKSXQLIT-UHFFFAOYSA-N
Smiles Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChI
InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N6O2
Molecular Weight 346.35
AlogP 2.33
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 144.06
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 26.0

Bioactivity

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR PubMed
Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase p110-gamma subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase GRK subfamily
- - 6200 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase NDR family
- - 1800 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 220 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase ABC1 family Atypical protein kinase ABC1-A subfamily
- - 1400 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- - 620 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO1 subfamily
- - 5800 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO2 subfamily
- - 1500 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group
- - 1400 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase BRSK subfamily
- - 1200 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 720 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 900 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 220 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family CK1 protein kinase CK1-a
- - 1900 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family CK1 protein kinase CK1-g
- - 8700 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 1200 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 130 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 670 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk2 subfamily
- - 5600 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase SRPK family
- - 5200 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - 1500 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 1400 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - 3800 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase TTK family
- - 7700 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 4000 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase FRAY subfamily
- - 2500 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 2400 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 4000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 890-8400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 800-8600 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 690 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 690 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 3500 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase HH498 subfamily
- - 1400 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase TAK1 subfamily
- - 2300 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - 2000-2100 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 500 - -
Enzyme Kinase
- - 800-8600 - -
Enzyme Transferase
- 1200-1200 59-300 - -
Ion channel Voltage-gated ion channel Transient receptor potential channel
- - 8 - -
Assay Description Organism Bioactivity Reference
Inhibition of recombinant PI3Kdelta None 235.0 nM
Inhibition of recombinant PI3Kgamma None 83.0 nM
Binding constant for BRSK1 kinase domain None 730.0 nM
Binding constant for DYRK1A kinase domain None 670.0 nM
Binding constant for PIP5K1C kinase domain None 310.0 nM
Binding constant for RIPK4 kinase domain None 97.0 nM
Binding constant for CLK1 kinase domain None 140.0 nM
Binding constant for STK16 kinase domain None 540.0 nM
Binding constant for ERBB2 kinase domain None 440.0 nM
Binding constant for MKNK1 kinase domain None 880.0 nM
Binding constant for CSNK1A1 kinase domain None 830.0 nM
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain None 690.0 nM
Binding constant for PIK3C2B kinase domain None 7.3 nM
Binding constant for PIK3CG kinase domain None 5.3 nM
Binding constant for PIK4CB kinase domain None 430.0 nM
Binding constant for RSK1(Kin.Dom.2-C-terminal) kinase domain None 220.0 nM
Binding constant for TYK2(JH2domain-pseudokinase) kinase domain None 770.0 nM
Binding constant for RIPK2 kinase domain None 500.0 nM
Binding constant for CLK2 kinase domain None 43.0 nM
Binding constant for PIK3C2G kinase domain None 3.2 nM
Binding constant for DYRK1B kinase domain None 730.0 nM
Binding constant for MTOR kinase domain None 620.0 nM
Binding constant for PIK3CD kinase domain None 250.0 nM
Binding constant for ABL1(T315I)-phosphorylated kinase domain None 890.0 nM
Binding constant for EGFR(S752-I759del) kinase domain None 800.0 nM
Binding constant for PRKD3 kinase domain None 900.0 nM
Binding constant for PIK3CA kinase domain None 59.0 nM
Binding constant for PIK3CA(C420R) kinase domain None 98.0 nM
Binding constant for PIK3CA(E542K) kinase domain None 83.0 nM
Binding constant for PIK3CA(E545A) kinase domain None 83.0 nM
Binding constant for PIK3CA(E545K) kinase domain None 72.0 nM
Binding constant for PIK3CA(H1047L) kinase domain None 300.0 nM
Binding constant for PIK3CA(H1047Y) kinase domain None 150.0 nM
Binding constant for PIK3CA(I800L) kinase domain None 140.0 nM
Binding constant for PIK3CA(M1043I) kinase domain None 300.0 nM
Binding constant for PIK3CA(Q546K) kinase domain None 86.0 nM
Binding constant for PIK3CB kinase domain None 80.0 nM
Binding constant for RSK4(Kin.Dom.2-C-terminal) kinase domain None 970.0 nM
Binding constant for AAK1 kinase domain None 870.0 nM
Binding constant for MKNK2 kinase domain None 720.0 nM
Binding constant for BIKE kinase domain None 640.0 nM
Binding constant for TRPM6 kinase domain None 7.9 nM
Binding constant for ADCK3 kinase domain None 94.0 nM
Binding constant for CLK4 kinase domain None 130.0 nM
Binding constant for TAOK1 kinase domain None 480.0 nM
Binding constant for PIP5K2C kinase domain None 530.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 12.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 44.0 nM
Inhibition of PI3Kgamma (unknown origin) Homo sapiens 83.0 nM
Inhibition of PI3Kdelta (unknown origin) Homo sapiens 235.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -6.34 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.68 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.1 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.05 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.05 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.1 %

Related Entries

Cross References

Resources Reference
ChEBI 94691
ChEMBL CHEMBL230011
DrugBank DB05552
FDA SRS 7ACH1U1E2M
Guide to Pharmacology 5715
PDB B6J
SureChEMBL SCHEMBL360279
ZINC ZINC000006718666
CONTENTS