Compound Detail
CHEMBL5400213
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
Basic Information
| ChEMBL ID | CHEMBL5400213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHVKBJJTUMIPIT-QQKFYDJZSA-N |
10
Targets
15
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
6.54
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 14 meas. best 7.1
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.1 | 6.715 | 79.8 | 4 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.33 | 6.33 | 472.8 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.3 | 6.3 | 498.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.09 | 5.995 | 810.0 | 2 |
| Androgen receptor CHEMBL1871 | EC50 | 5.89 | 5.89 | 1280.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.51 | 4.51 | 30800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 13577.82 | nM | Rattus norvegicus |
| T1/2 | 3.28 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine