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Compound Detail

CHEMBL4873876

BMS-986224
Phase I
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Phase I
CCOCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873876
Name BMS-986224
Phase Phase I
Structure Type MOL
InChI Key AGZKELPIAJYRDT-UHFFFAOYSA-N

Known Names

Bms-986224
4
Targets
10
Activities
2
Assay Types
17
PK Parameters
7
Publications
1
Known Names
1
Indications

Molecular Properties

498.9
MW (Da)
4.40
ALogP
10
HBA
2
HBD
132.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C24H23ClN4O6
MW 498.92
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.77

Indications

Heart Failure

Activity Summary

EC50 9 meas. best 10.64
Ki 1 meas. best 10.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apelin receptor
CHEMBL1628481
 EC50 10.64 9.4225 0.0 4
Apelin receptor
CHEMBL2398
 EC50 10.62 10.62 0.0 2
Apelin receptor
CHEMBL4879524
 EC50 10.57 10.57 0.0 1
Unchecked
CHEMBL612545
 EC50 10.52 10.31 0.0 2
Apelin receptor
CHEMBL1628481
 Ki 10.13 10.13 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7982.72 ng.hr.mL-1 Rattus norvegicus
AUC 7733.26 ng.hr.mL-1 Rattus norvegicus
AUC 7633.48 ng.hr.mL-1 Macaca fascicularis
AUC 16963.28 ng.hr.mL-1 Rattus norvegicus
AUC 7633.48 ng.hr.mL-1 Macaca fascicularis
CL 4.0 % Rattus norvegicus
CL 12.0 % Macaca fascicularis
Cmax 5300.0 nM Rattus norvegicus
Cmax 1500.0 nM Macaca fascicularis
Cmax 5600.0 nM Rattus norvegicus
Cmax 1500.0 nM Macaca fascicularis
F 77.0 % Rattus norvegicus
F 56.0 % Macaca fascicularis
T1/2 2.3 hr Rattus norvegicus
T1/2 3.6 hr Macaca fascicularis
T1/2 2.5 hr Rattus norvegicus
T1/2 3.6 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apelin receptor EC50 = 0.023 nM 10.64 Agonist activity at human APJ receptor assessed as effect on cAMP accumulation b... 34403724
Apelin receptor EC50 = 0.023 nM 10.64 Agonist activity at human APJ receptor expressed in human HEK293 cells assessed ... 33689340
Apelin receptor EC50 = 0.024 nM 10.62 Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by ... 34403724
Apelin receptor EC50 = 0.024 nM 10.62 Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as... 33689340
Apelin receptor EC50 = 0.027 nM 10.57 Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation b... 34403724
Unchecked EC50 = 0.03 nM 10.52 Agonist activity at dog APJ receptor expressed in human HEK293 cells assessed as... 33689340
Apelin receptor Ki = 0.074 nM 10.13 Displacement of [3H]Apelin-13 from human APJ receptor stably expressed in human ... 33689340
Unchecked EC50 = 0.08 nM 10.1 Agonist activity at monkey APJ receptor expressed in human HEK293 cells assessed... 33689340
Apelin receptor EC50 = 5.5 nM 8.26 Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ ... -
Apelin receptor EC50 = 7.1 nM 8.15 Agonist activity at human APJ receptor stably expressed in CHO-K1 cells assessed... 33689340

Literature References

PubMed DOI Target Context # Activities
33689340 10.1021/acs.jmedchem.0c01878 ADMET 19
34403724 10.1016/j.bmcl.2021.128325 ADMET 7
33689340 10.1021/acs.jmedchem.0c01878 Apelin receptor 4
34403724 10.1016/j.bmcl.2021.128325 Apelin receptor 3
33689340 10.1021/acs.jmedchem.0c01878 Unchecked 2
33689340 10.1021/acs.jmedchem.0c01878 Rattus norvegicus 2
33689340 10.1021/acs.jmedchem.0c01878 No relevant target 1

Data from ChEMBL 36 via Core Engine