Compound Detail
CHEMBL5170740
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CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)no1
Basic Information
| ChEMBL ID | CHEMBL5170740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMWDADSUZQXCTH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
6.81
ALogP
7
HBA
0
HBD
98.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.82
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.82 | 7.68 | 15.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 15.0 | nM | 7.82 | transient human FXR/Gal4-luciferase reporter assay: A Gal4-hFXR fusion construct... | - |
| Bile acid receptor | EC50 | = | 29.0 | nM | 7.54 | Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by... | 35704802 |
| Cytochrome P450 2C9 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate pr... | 35704802 |
| Cytochrome P450 2C19 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate p... | 35704802 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 50000.0 | nM | 4.3 | Transactivation of PXR (unknown origin) | 35704802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35704802 | 10.1021/acs.jmedchem.2c00165 | ADMET | 3 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Bile acid receptor | 2 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Cytochrome P450 2C9 | 1 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine