Compound Detail
CHEMBL3605562
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CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=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 | CHEMBL3605562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYQSOQAXHARFPU-WTVGNSLASA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
2.63
ALogP
10
HBA
3
HBD
156.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 5.75 | 5.59 | 1790.0 | 3 |
| PC-3 CHEMBL390 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 440.0 | nM | 6.36 | Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat... | 26305181 |
| Androgen receptor | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D... | 26305181 |
| PC-3 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 26305181 |
| NCI-H460 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... | 26305181 |
| Androgen receptor | IC50 | = | 2720.0 | nM | 5.57 | Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D... | 26305181 |
| Androgen receptor | IC50 | = | 3580.0 | nM | 5.45 | Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D... | 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 |
| 28257574 | 10.1021/acs.jmedchem.7b00069 | ACHN | 1 |
Data from ChEMBL 36 via Core Engine