Compound Detail
CHEMBL3359019
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O=C(O)c1cc(Cl)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3359019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZURQJVZWXQJVGJ-ZSOGYDGISA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
5.71
ALogP
2
HBA
2
HBD
69.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinol-binding protein 4 CHEMBL3100 | IC50 | 9.47 | 7.975 | 0.3 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinol-binding protein 4 | IC50 | = | 0.34 | nM | 9.47 | Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expr... | 25210858 |
| Retinol-binding protein 4 | IC50 | = | 328.8 | nM | 6.48 | Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proxim... | 25210858 |
| Cytochrome P450 2C9 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of CYP2C9 (unknown origin) | 25210858 |
| Cytochrome P450 2C19 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C19 (unknown origin) | 25210858 |
| Cytochrome P450 3A4 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP3A4 (unknown origin) | 25210858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25210858 | 10.1021/jm5010013 | Retinol-binding protein 4 | 2 |
| 25210858 | 10.1021/jm5010013 | Liver microsome | 2 |
| 25210858 | 10.1021/jm5010013 | No relevant target | 1 |
| 25210858 | 10.1021/jm5010013 | Cytochrome P450 2C9 | 1 |
| 25210858 | 10.1021/jm5010013 | Cytochrome P450 2C19 | 1 |
| 25210858 | 10.1021/jm5010013 | Cytochrome P450 2D6 | 1 |
| 25210858 | 10.1021/jm5010013 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine