Compound Detail
CHEMBL3605563
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CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL3605563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEYYQAMBUIZXPY-WTVGNSLASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
2.63
ALogP
10
HBA
3
HBD
156.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.21 | 5.9933 | 620.0 | 3 |
| LNCaP CHEMBL612518 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 620.0 | nM | 6.21 | Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D... | 26305181 |
| Androgen receptor | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D... | 26305181 |
| Androgen receptor | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D... | 26305181 |
| LNCaP | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat... | 26305181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26305181 | 10.1021/acs.jmedchem.5b00867 | Androgen receptor | 3 |
| 26305181 | 10.1021/acs.jmedchem.5b00867 | LNCaP | 1 |
| 26305181 | 10.1021/acs.jmedchem.5b00867 | PC-3 | 1 |
| 26305181 | 10.1021/acs.jmedchem.5b00867 | MCF7 | 1 |
| 26305181 | 10.1021/acs.jmedchem.5b00867 | NCI-H460 | 1 |
| 26305181 | 10.1021/acs.jmedchem.5b00867 | SF-268 | 1 |
| 26305181 | 10.1021/acs.jmedchem.5b00867 | HFF | 1 |
Data from ChEMBL 36 via Core Engine