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Compound Detail

CHEMBL4784510

BMS-986235
Phase I
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Phase I
COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784510
Name BMS-986235
Phase Phase I
Structure Type MOL
InChI Key FJZNNKJZHQFMCK-LRDDRELGSA-N

Known Names

Bms-986235 LAR-1219
7
Targets
22
Activities
2
Assay Types
30
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

361.4
MW (Da)
2.38
ALogP
3
HBA
3
HBD
79.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C18H17F2N3O3
MW 361.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.69

Indications

Inflammation

Activity Summary

EC50 19 meas. best 9.39
IC50 3 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-formyl peptide receptor 2
CHEMBL4227
 EC50 9.39 8.0283 0.4 6
Formyl peptide receptor 2
CHEMBL4739842
 EC50 9.3 8.0633 0.5 3
fMet-Leu-Phe receptor
CHEMBL1770037
 EC50 9.22 7.76 0.6 2
Unchecked
CHEMBL612545
 EC50 8.82 7.48 1.5 2
Peritoneal macrophage
CHEMBL5314330
 EC50 8.7 8.7 2.0 1
N-formyl peptide receptor 2
CHEMBL4227
 IC50 8.12 7.68 7.5 2
HL-60
CHEMBL383
 IC50 7.24 7.24 57.0 1
fMet-Leu-Phe receptor
CHEMBL3359
 EC50 6.4 5.975 400.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 43.36 ng.hr.mL-1 Mus musculus
AUC 231.26 ng.hr.mL-1 Rattus norvegicus
AUC 2059.7 ng.hr.mL-1 Canis lupus familiaris
AUC 2095.83 ng.hr.mL-1 Macaca fascicularis
AUC 2023.56 ng.hr.mL-1 Mus musculus
CL 90.0 mL.min-1.kg-1 Mus musculus
CL 49.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.6 mL.min-1.kg-1 Canis lupus familiaris
CL 12.0 mL.min-1.kg-1 Macaca fascicularis
CL 21.0 mL.min-1.g-1 Rattus norvegicus
CL 42.0 mL.min-1.g-1 Canis lupus familiaris
CL 30.0 mL.min-1.g-1 Macaca mulatta
CL 3.3 mL.min-1.g-1 Homo sapiens
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 50.0 mL.min-1.kg-1 Canis lupus familiaris
CL 28.0 mL.min-1.kg-1 Macaca mulatta
CL 3.5 mL.min-1.kg-1 Homo sapiens
Cmax 160.0 nM Mus musculus
Cmax 240.0 nM Rattus norvegicus
Cmax 820.0 nM Canis lupus familiaris
Cmax 800.0 nM Macaca fascicularis
F 24.0 % Mus musculus
F 67.0 % Rattus norvegicus
F 50.0 % Canis lupus familiaris
F 49.0 % Macaca fascicularis
Fu 0.127 - Homo sapiens
T1/2 0.68 hr Mus musculus
T1/2 3.8 hr Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris
T1/2 5.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-formyl peptide receptor 2 EC50 = 0.41 nM 9.39 Agonist activity at human FPR2 38199163
N-formyl peptide receptor 2 EC50 = 0.41 nM 9.39 Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15... 32407089
Formyl peptide receptor 2 EC50 = 0.5 nM 9.3 Agonist activity at mouse FPR2 expressed in CHO cells assessed as reduction cAMP... 32407089
fMet-Leu-Phe receptor EC50 = 0.6 nM 9.22 Agonist activity at mouse FPR1 expressed in CHO-A12 cells assessed as cAMP level... 33486199
Unchecked EC50 = 1.5 nM 8.82 Agonist activity at rat FPR1 expressed in CHO-A12 cells assessed as cAMP level i... 33486199
Peritoneal macrophage EC50 = 2.0 nM 8.7 Induction of phagocytosis in C57BL6 mouse peritoneal macrophages assessed as inc... 33486199
Formyl peptide receptor 2 EC50 = 3.4 nM 8.47 Agonist activity at mouse FPR2 expressed in HEK 293 cells co-expressing Galpha15... 32407089
N-formyl peptide receptor 2 EC50 = 5.0 nM 8.3 Agonist activity at human FPR2 expressed in CHO cells assessed as reduction cAMP... 32407089
N-formyl peptide receptor 2 EC50 = 5.0 nM 8.3 Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in... 35707160
N-formyl peptide receptor 2 IC50 = 7.5 nM 8.12 Agonist activity at human FPR2 in human HL-60 cells assessed as inhibition of ch... 35707160
HL-60 IC50 = 57.0 nM 7.24 Inhibition of cell migration in human HL-60 cells incubated for 135 mins by tran... 33486199
N-formyl peptide receptor 2 IC50 = 57.0 nM 7.24 Agonist activity at FPR2 in human HL-60 cells assessed as reduction in chemoattr... 32407089
N-formyl peptide receptor 2 EC50 = 130.0 nM 6.89 Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation... 32407089
Formyl peptide receptor 2 EC50 = 384.0 nM 6.42 Agonist activity at mouse FPR2 expressed in CHO-A12 cells assessed as cAMP level... 33486199
fMet-Leu-Phe receptor EC50 = 400.0 nM 6.4 Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in... 35707160
fMet-Leu-Phe receptor EC50 = 400.0 nM 6.4 Agonist activity at human FPR1 expressed in CHO cells assessed as reduction cAMP... 32407089
fMet-Leu-Phe receptor EC50 = 500.0 nM 6.3 Agonist activity at mouse FPR1 expressed in CHO cells assessed as reduction cAMP... 32407089
Unchecked EC50 = 720.0 nM 6.14 Agonist activity at rat FPR2 expressed in CHO-A12 cells assessed as cAMP level i... 33486199
N-formyl peptide receptor 2 EC50 = 1250.0 nM 5.9 Agonist activity at human FPR2 expressed in CHO-A12 cells assessed as cAMP level... 33486199
fMet-Leu-Phe receptor EC50 = 2800.0 nM 5.55 Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15... 32407089

Literature References

PubMed DOI Target Context # Activities
32407089 10.1021/acs.jmedchem.9b02101 ADMET 34
32407089 10.1021/acs.jmedchem.9b02101 N-formyl peptide receptor 2 4
32407089 10.1021/acs.jmedchem.9b02101 Unchecked 4
33486199 10.1016/j.ejmech.2021.113167 Mus musculus 4
32407089 10.1021/acs.jmedchem.9b02101 Mus musculus 4
32407089 10.1021/acs.jmedchem.9b02101 fMet-Leu-Phe receptor 3
35707160 10.1021/acsmedchemlett.2c00079 ADMET 3
32407089 10.1021/acs.jmedchem.9b02101 Formyl peptide receptor 2 3
35707160 10.1021/acsmedchemlett.2c00079 N-formyl peptide receptor 2 2
33486199 10.1016/j.ejmech.2021.113167 fMet-Leu-Phe receptor 2
33486199 10.1016/j.ejmech.2021.113167 Unchecked 2
35707160 10.1021/acsmedchemlett.2c00079 fMet-Leu-Phe receptor 1
35707160 10.1021/acsmedchemlett.2c00079 Peritoneal macrophage 1
32407089 10.1021/acs.jmedchem.9b02101 Cytochrome P450 3A4 1
33486199 10.1016/j.ejmech.2021.113167 N-formyl peptide receptor 2 1
33486199 10.1016/j.ejmech.2021.113167 Formyl peptide receptor 2 1
33486199 10.1016/j.ejmech.2021.113167 HL-60 1
33486199 10.1016/j.ejmech.2021.113167 Peritoneal macrophage 1
38199163 10.1016/j.ejmech.2023.115989 fMet-Leu-Phe receptor 1
38199163 10.1016/j.ejmech.2023.115989 N-formyl peptide receptor 2 1

Data from ChEMBL 36 via Core Engine