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Compound Detail

CHEMBL4789639

BMS-986202
Phase I
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Phase I
[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789639
Name BMS-986202
Phase Phase I
Structure Type MOL
InChI Key BBRMAVGRWHNAIG-FIBGUPNXSA-N
Parent Compound CHEMBL4803710
Active Moiety CHEMBL4803710

Known Names

Bms-986202 BMS986202
4
Targets
8
Activities
2
Assay Types
21
PK Parameters
13
Publications
2
Known Names
1
Indications

Molecular Properties

436.4
MW (Da)
3.14
ALogP
7
HBA
3
HBD
118.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C22H21FN6O3
MW 439.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.30

Indications

Psoriasis

Activity Summary

IC50 7 meas. best 9.72
Ki 1 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 10.7 10.7 0.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.72 8.22 0.2 4
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.11 8.11 7.8 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL2321619
 IC50 6.32 6.32 481.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 28369.25 ng.hr.mL-1 Mus musculus
AUC 33606.65 ng.hr.mL-1 Rattus norvegicus
AUC 56738.5 ng.hr.mL-1 Macaca fascicularis
AUC 54992.7 ng.hr.mL-1 Canis lupus familiaris
CL 3.0 mL.min-1.kg-1 Mus musculus
CL 3.6 mL.min-1.kg-1 Rattus norvegicus
CL 2.3 mL.min-1.kg-1 Macaca fascicularis
CL 1.8 mL.min-1.kg-1 Canis lupus familiaris
Cmax 13000.0 nM Mus musculus
Cmax 13000.0 nM Rattus norvegicus
Cmax 11000.0 nM Macaca fascicularis
Cmax 14000.0 nM Canis lupus familiaris
F 62.0 % Mus musculus
F 72.0 % Rattus norvegicus
F 100.0 % Macaca fascicularis
F 100.0 % Canis lupus familiaris
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Macaca mulatta
T1/2 2.0 hr Homo sapiens
T1/2 1.483 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.02 nM 10.7 Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay based Morrison titr... 33370104
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.19 nM 9.72 Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay 33370104
Tyrosine-protein kinase JAK1 IC50 = 7.8 nM 8.11 Inhibition of JAK1 JH2 domain (unknown origin) 33370104
Non-receptor tyrosine-protein kinase TYK2 IC50 = 10.0 nM 8.0 Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase re... 33370104
Non-receptor tyrosine-protein kinase TYK2 IC50 = 12.0 nM 7.92 Inhibition of TYK2 in IL-23 stimulated human Kit225 T cells by luciferase report... 33370104
Non-receptor tyrosine-protein kinase TYK2 IC50 = 58.0 nM 7.24 Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced... 33370104
Non-receptor tyrosine-protein kinase TYK2 IC50 = 481.0 nM 6.32 Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced... 33370104
Cytochrome P450 2C19 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C19 (unknown origin) 33370104

Literature References

PubMed DOI Target Context # Activities
33370104 10.1021/acs.jmedchem.0c01698 ADMET 30
33370104 10.1021/acs.jmedchem.0c01698 Non-receptor tyrosine-protein kinase TYK2 6
33370104 10.1021/acs.jmedchem.0c01698 Unchecked 4
33370104 10.1021/acs.jmedchem.0c01698 Mus musculus 4
33370104 10.1021/acs.jmedchem.0c01698 Cytochrome P450 1A2 1
33370104 10.1021/acs.jmedchem.0c01698 Cytochrome P450 3A4 1
33370104 10.1021/acs.jmedchem.0c01698 Cytochrome P450 2B6 1
33370104 10.1021/acs.jmedchem.0c01698 Cytochrome P450 2C9 1
33370104 10.1021/acs.jmedchem.0c01698 Cytochrome P450 2D6 1
33370104 10.1021/acs.jmedchem.0c01698 Cytochrome P450 2C19 1
33370104 10.1021/acs.jmedchem.0c01698 Tyrosine-protein kinase JAK1 1
33370104 10.1021/acs.jmedchem.0c01698 JAK3/JAK1 1
33370104 10.1021/acs.jmedchem.0c01698 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine