Compound Detail
CHEMBL3359023
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Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
Basic Information
| ChEMBL ID | CHEMBL3359023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGAYRJHUIIQQLX-QKDCVEJESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
4.76
ALogP
3
HBA
2
HBD
82.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinol-binding protein 4 CHEMBL3100 | IC50 | 9.63 | 8.625 | 0.2 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinol-binding protein 4 | IC50 | = | 0.235 | nM | 9.63 | Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expr... | 25210858 |
| Retinol-binding protein 4 | IC50 | = | 23.9 | nM | 7.62 | Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proxim... | 25210858 |
| Cytochrome P450 2C9 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2C9 (unknown origin) | 25210858 |
| Cytochrome P450 3A4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP3A4 (unknown origin) | 25210858 |
| Cytochrome P450 2C19 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2C19 (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