Compound Detail
CHEMBL4537738
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O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL4537738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNVXADPCMINSEC-UHFFFAOYSA-N |
7
Targets
9
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
516.4
MW (Da)
5.89
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.72
Kd 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.72 | 6.09 | 190.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 6.11 | 6.11 | 780.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.29 | 5.29 | 5140.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.12 | 5.12 | 7570.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.95 | 4.95 | 11140.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.55 | 4.55 | 28430.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3335.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6444.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3217.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.445 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1624.8 | nM | Rattus norvegicus |
| Cmax | 1396.29 | nM | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 7.67 | hr | Rattus norvegicus |
| Tmax | 0.19 | hr | Rattus norvegicus |
| Tmax | 8.0 | hr | Rattus norvegicus |
| Vz | 3425.0 | mg kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine