Compound Detail
CHEMBL3806158
BMS-986104 Phase I
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Phase I
Basic Information
| ChEMBL ID | CHEMBL3806158 |
| Name | BMS-986104 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | BPMMYKAHRIEVDH-VOQZNFBZSA-N |
3
Targets
3
Activities
2
Assay Types
25
PK Parameters
20
Publications
1
Known Names
1
Indications
Molecular Properties
329.5
MW (Da)
4.72
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Arthritis, Rheumatoid
Activity Summary
IC50 2 meas. best 5.3
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.68 | 5.68 | 2065.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 329.53 | ng.hr.mL-1 | Mus musculus |
| AUC | 527.25 | ng.hr.mL-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 21.0 | nM | Mus musculus |
| F | 65.0 | % | Mus musculus |
| Fu | 0.01 | - | Homo sapiens |
| Fu | 0.01 | - | Rattus norvegicus |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.01 | - | Macaca fascicularis |
| Fu | 0.01 | - | Canis lupus familiaris |
| MRT | 50.0 | hr | Mus musculus |
| T1/2 | 37.0 | hr | Mus musculus |
| T1/2 | 162.0 | hr | Rattus norvegicus |
| T1/2 | 100.0 | hr | Rattus norvegicus |
| T1/2 | 107.0 | hr | Homo sapiens |
| T1/2 | 120.0 | hr | Rattus norvegicus |
| T1/2 | 120.0 | hr | Mus musculus |
| T1/2 | 120.0 | hr | Macaca mulatta |
| T1/2 | 98.0 | hr | Mus musculus |
| T1/2 | 100.0 | hr | Rattus norvegicus |
| T1/2 | 75.0 | hr | Rattus norvegicus |
| T1/2 | 131.0 | hr | Rattus norvegicus |
| T1/2 | 131.0 | hr | Canis lupus familiaris |
| T1/2 | 131.0 | hr | Macaca fascicularis |
| Tmax | 6.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 2065.0 | nM | 5.68 | Agonist activity at human S1P3 expressed in EDG3-Ga15-bla HEK293T cells incubate... | 28002964 |
| Cytochrome P450 2C8 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP2C8 (unknown origin) | 28002964 |
| Cytochrome P450 3A4 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CYP3A4 (unknown origin) | 28002964 |
Literature References
Data from ChEMBL 36 via Core Engine