Compound Detail
CHEMBL4591875
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C[C@]12CC[C@H](n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4591875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKIKZGJOIUJYGD-IRGTZXILSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
6.89
ALogP
4
HBA
0
HBD
35.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 190.0 | nM | 6.72 | Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells... | 27437082 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 480.0 | nM | 6.32 | Inhibition of CYP17 (unknown origin) | 27437082 |
| LNCaP | IC50 | = | 1640.0 | nM | 5.79 | Antiproliferative activity against human LNCAP cells after 7 days by MTT assay | 27437082 |
| CWR22R | IC50 | = | 2540.0 | nM | 5.59 | Antiproliferative activity against human CWR22Rv1 cells after 7 days by MTT assa... | 27437082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27437082 | 10.1021/acsmedchemlett.6b00137 | Androgen receptor | 5 |
| 27437082 | 10.1021/acsmedchemlett.6b00137 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 27437082 | 10.1021/acsmedchemlett.6b00137 | LNCaP | 1 |
| 27437082 | 10.1021/acsmedchemlett.6b00137 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine