Compound Detail
CHEMBL4634542
BMS-986251 Phase I
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Phase I
C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4634542 |
| Name | BMS-986251 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | JQORWGARJVSRBA-QOTTZFGFSA-N |
3
Targets
7
Activities
2
Assay Types
30
PK Parameters
17
Publications
1
Known Names
Molecular Properties
667.6
MW (Da)
6.47
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
EC50 6 meas. best 7.96
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1293231 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.92 | 7.74 | 12.0 | 5 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 45398.16 | ng.hr.mL-1 | Mus musculus |
| AUC | 24701.94 | ng.hr.mL-1 | Mus musculus |
| AUC | 42727.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 80114.4 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 23366.7 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 2.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.18 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.1 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 11000.0 | nM | Mus musculus |
| Cmax | 4800.0 | nM | Mus musculus |
| Cmax | 4700.0 | nM | Rattus norvegicus |
| Cmax | 6400.0 | nM | Canis lupus familiaris |
| Cmax | 3100.0 | nM | Macaca fascicularis |
| F | 100.0 | % | Mus musculus |
| F | 94.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Macaca fascicularis |
| Fu | 0.012 | - | Homo sapiens |
| Fu | 0.016 | - | Mus musculus |
| Fu | 0.021 | - | Rattus norvegicus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 7.7 | hr | Mus musculus |
| T1/2 | 11.0 | hr | Rattus norvegicus |
| T1/2 | 36.0 | hr | Canis lupus familiaris |
| T1/2 | 33.0 | hr | Macaca fascicularis |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 11.0 | nM | 7.96 | Inverse agonist activity at RORgammat in mouse whole blood assessed as suppressi... | 32551004 |
| Nuclear receptor ROR-gamma | EC50 | = | 12.0 | nM | 7.92 | Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat... | 32551004 |
| Nuclear receptor ROR-gamma | EC50 | = | 12.0 | nM | 7.92 | Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat... | 34055233 |
| Nuclear receptor ROR-gamma | EC50 | = | 24.0 | nM | 7.62 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32551004 |
| Nuclear receptor ROR-gamma | EC50 | = | 24.0 | nM | 7.62 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32882417 |
| Nuclear receptor ROR-gamma | EC50 | = | 24.0 | nM | 7.62 | Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... | 34055233 |
| Cytochrome P450 2C8 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of recombinant CYP2C8 (unknown origin) | 32551004 |
Literature References
Data from ChEMBL 36 via Core Engine