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Compound Detail

CHEMBL3716552

BMS-986141
🧪 Phase II
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🧪 Phase II
COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716552
Name BMS-986141
Phase Phase II
Structure Type MOL
InChI Key KEEBLYWBELVGPQ-UHFFFAOYSA-N

Known Names

Bms-986141 UDM-003183
5
Targets
13
Activities
3
Assay Types
17
PK Parameters
14
Publications
2
Known Names
4
Indications
1
Mechanisms

Molecular Properties

561.6
MW (Da)
5.63
ALogP
11
HBA
0
HBD
104.2
PSA (Ų)
0.24
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C27H23N5O5S2
MW 561.65
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -1.45

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Proteinase activated receptor 4 antagonist ANTAGONIST Proteinase-activated receptor 4 ✓ ✓

Indications

Coronary Disease Thrombosis Ischemic Stroke Liver Diseases

Activity Summary

IC50 7 meas. best 9.4
EC50 4 meas. best 9.35
Kd 2 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 4
CHEMBL4691
 Kd 10.07 10.035 0.1 2
Proteinase-activated receptor 4
CHEMBL4691
 IC50 9.4 8.85 0.4 3
Proteinase-activated receptor 4
CHEMBL4691
 EC50 9.35 9.1825 0.5 4
Prothrombin
CHEMBL204
 IC50 8.68 8.68 2.1 1
Plasma
CHEMBL613424
 IC50 8.68 8.68 2.1 1
Unchecked
CHEMBL612545
 IC50 8.66 8.66 2.2 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1741.12 ng.hr.mL-1 Rattus norvegicus
CL 14.3 mL.min-1.kg-1 Rattus norvegicus
CL 8.5 mL.min-1.kg-1 Canis lupus familiaris
CL 12.0 mL.min-1.kg-1 Macaca fascicularis
F 31.0 % Rattus norvegicus
F 25.0 % Canis lupus familiaris
F 36.0 % Macaca fascicularis
T1/2 0.75 hr Homo sapiens
T1/2 0.6167 hr Rattus norvegicus
T1/2 3.7 hr Rattus norvegicus
T1/2 0.75 hr Homo sapiens
T1/2 0.6167 hr Rattus norvegicus
T1/2 0.75 hr Canis lupus familiaris
T1/2 0.3167 hr Macaca mulatta
T1/2 3.7 hr Rattus norvegicus
T1/2 13.0 hr Canis lupus familiaris
T1/2 75.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 4 Kd = 0.086 nM 10.07 Binding affinity to PAR4 (unknown origin) assessed as association constant 35729784
Proteinase-activated receptor 4 Kd = 0.1 nM 10.0 Binding affinity to PAR4 (unknown origin) assessed as saturation binding 35729784
Proteinase-activated receptor 4 IC50 = 0.4 nM 9.4 Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed... 35729784
Proteinase-activated receptor 4 EC50 = 0.45 nM 9.35 Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... -
Proteinase-activated receptor 4 EC50 = 0.45 nM 9.35 FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... -
Proteinase-activated receptor 4 EC50 = 0.45 nM 9.35 PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... -
Proteinase-activated receptor 4 EC50 = 2.1 nM 8.68 PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... -
Proteinase-activated receptor 4 IC50 = 2.1 nM 8.68 Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... -
Plasma IC50 = 2.1 nM 8.68 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ga... 35729784
Prothrombin IC50 = 2.1 nM 8.68 Platelet Aggregation (PRP) Assay : The ability of the compounds of the current i... -
Unchecked IC50 = 2.2 nM 8.66 Antiplatelet activity against PAR4 agonist peptide-induced human platelet assess... 35729784
Proteinase-activated receptor 4 IC50 = 3.35 nM 8.47 Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition... 34391031
Cytochrome P450 2C8 IC50 = 1000.0 nM 6.0 Inhibition of CYP2C8 in human liver microsomes 35729784

Literature References

PubMed DOI Target Context # Activities
35729784 10.1021/acs.jmedchem.2c00359 ADMET 25
35729784 10.1021/acs.jmedchem.2c00359 Unchecked 7
35729784 10.1021/acs.jmedchem.2c00359 Proteinase-activated receptor 4 5
35729784 10.1021/acs.jmedchem.2c00359 Cynomolgus monkey 3
34391031 10.1016/j.ejmech.2021.113764 Proteinase-activated receptor 4 1
35729784 10.1021/acs.jmedchem.2c00359 Plasma 1
35729784 10.1021/acs.jmedchem.2c00359 Cytochrome P450 2B6 1
35729784 10.1021/acs.jmedchem.2c00359 Cytochrome P450 2C8 1
35729784 10.1021/acs.jmedchem.2c00359 Cytochrome P450 2C9 1
35729784 10.1021/acs.jmedchem.2c00359 Cytochrome P450 2C19 1
35729784 10.1021/acs.jmedchem.2c00359 Cytochrome P450 2D6 1
35729784 10.1021/acs.jmedchem.2c00359 Cytochrome P450 3A4 1
35729784 10.1021/acs.jmedchem.2c00359 Nuclear receptor subfamily 1 group I member 2 1
35729784 10.1021/acs.jmedchem.2c00359 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine