Compound Detail
CHEMBL5422953
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C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CCC1C2CC[C@]2(C)C(n3cnc(C(F)(F)F)c3)=CCC12
Basic Information
| ChEMBL ID | CHEMBL5422953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEVPVLOIKOYSIX-QYKVARSSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.90
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.52
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 6.09 | 6.09 | 818.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 818.7 | nM | 6.09 | Antiproliferative activity against human LNCaP cells incubated for 6 days by Cel... | 37458396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37458396 | 10.1021/acs.jmedchem.3c00880 | LNCaP | 1 |
| 37458396 | 10.1021/acs.jmedchem.3c00880 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine