TAK-715

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Synonyms
Status
Molecule Category UNKNOWN
UNII WE92U03C5Z
EPA CompTox DTXSID20184412

Structure

InChI Key HEKAIDKUDLCBRU-UHFFFAOYSA-N
Smiles CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChI
InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N3OS
Molecular Weight 399.52
AlogP 6.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 54.88
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed
Protein: MAP kinase p38 alpha
Description: Mitogen-activated protein kinase 14
Organism : Homo sapiens
Q16539 ENSG00000112062
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 4
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 7-240 - - -
Assay Description Organism Bioactivity Reference
Inhibitory concentration against mitogen-activated protein kinase p38-beta Homo sapiens 200.0 nM
In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha Homo sapiens 7.1 nM
Inhibitory activity against cytochrome P450 3A4 Homo sapiens 4.3 %
In vitro inhibitory activity against lipopolysaccharide-stimulated release of tumor necrosis factor alpha from human monocytic THP-1 cells Homo sapiens 48.0 nM
In vivo inhibition of lipopolysaccharide-stimulated release of tumor necrosis factor-alpha in mouse at 10 mg/kg oral dose Mus musculus 87.6 %
Tested for reduction in secondary paw volume in hind paw of rat adjuvant-induced arthritis model after administration of 30 mg/kg oral dose Rattus norvegicus 25.0 %
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4 None 25.12 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK None 398.11 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN None 501.19 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8 None 316.23 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1 None 100.0 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1 None 398.11 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9 None 100.0 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK None 794.33 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR None 199.53 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D None 25.12 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1 None 630.96 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR None 794.33 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK None 100.0 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6 None 630.96 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4 None 501.19 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN None 794.33 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1 None 398.11 nM
PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4 None 199.53 nM
Displacement of SKF86002 from recombinant human p38alpha by fluorescence-based assay Homo sapiens 71.0 nM
In vivo inhibition of P38 MAPKalpha in Lewis rat assessed as decrease in LPS-stimulated TNFalpha level in serum at 10 mg/kg, po pretreated for 1 hr followed by LPS addition measured after 1.5 hrs post dose relative to control Rattus norvegicus 6.0 %
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay Homo sapiens 240.0 nM
Inhibition of MAPK p38 in human THP1 cells assessed as reduction in LPS-induced TNFalpha production preincubated for 60 mins followed by LPS addition measured after 4 hrs by HTRF assay Homo sapiens 240.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 8.01 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 14.11 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 6.142 %
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 4.58 % 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 1.4 % 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 1.4 % 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 4.58 %
Inhibition of p38 alpha (unknown origin) Homo sapiens 7.1 nM

Cross References

Resources Reference
ChEBI 91360
ChEMBL CHEMBL363648
DrugBank DB16108
FDA SRS WE92U03C5Z
Guide to Pharmacology 9328
PDB T75
PubChem 9952773
SureChEMBL SCHEMBL297487
ZINC ZINC000006717791
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