TG100-115

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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

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 220-970 - -
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
- - 620 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase BRSK subfamily
- - 730 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 720-880 - -
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
- - 220-970 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 830 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 43-140 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 670-730 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 540-870 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 480 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 890 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 440-800 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 690-770 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 690-770 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 97-500 - -
Enzyme Transferase
- 83-235 3.2-530 - -
Ion channel Voltage-gated ion channel Transient receptor potential channel
- - 7.9 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 83-235 - - -

Target Conservation

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

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