Compound Detail
CHEMBL3359021
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O=C(O)c1cccnc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3359021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDWUZADCYVCQNO-ZSOGYDGISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
4.46
ALogP
3
HBA
2
HBD
82.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of CYP2C9 (unknown origin) | 25210858 |
| Cytochrome P450 2C19 | IC50 | = | 33000.0 | nM | 4.48 | 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