Compound Detail
CHEMBL3359014
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O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3359014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZZMLSGWZAFWHA-QKDCVEJESA-N |
4
Targets
5
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
5.06
ALogP
2
HBA
2
HBD
69.6
PSA (Ų)
0.73
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinol-binding protein 4 CHEMBL3100 | IC50 | 9.53 | 8.335 | 0.3 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13180.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 62148.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14288.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 62990.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.5883 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7038.38 | nM | Rattus norvegicus |
| Cmax | 18706.08 | nM | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | 10.3 | hr | Rattus norvegicus |
| T1/2 | 7.6 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinol-binding protein 4 | IC50 | = | 0.294 | nM | 9.53 | Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expr... | 25210858 |
| Retinol-binding protein 4 | IC50 | = | 72.7 | nM | 7.14 | Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proxim... | 25210858 |
| Cytochrome P450 2C9 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of CYP2C9 (unknown origin) | 25210858 |
| Cytochrome P450 3A4 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of CYP3A4 (unknown origin) | 25210858 |
| Cytochrome P450 2C19 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of CYP2C19 (unknown origin) | 25210858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25210858 | 10.1021/jm5010013 | Rattus norvegicus | 13 |
| 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