Compound Detail
CHEMBL5416439
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CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5416439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPUHRVWZXYYOML-PJZIFHIWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
2.23
ALogP
9
HBA
3
HBD
142.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.07
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | EC50 | = | 844.0 | nM | 6.07 | Antiproliferative activity against androgen-insensitive human PC-3 cells assesse... | 36577036 |
| LNCaP | EC50 | = | 1060.9 | nM | 5.97 | Antiproliferative activity against androgen-sensitive human LNCaP cells assessed... | 36577036 |
| Unchecked | EC50 | = | 1494.2 | nM | 5.83 | Antiproliferative activity against human Androgen-resistant 22Rv1 cells assessed... | 36577036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36577036 | 10.1021/acs.jmedchem.2c01770 | Bromodomain-containing protein 3 | 2 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | Bromodomain-containing protein 4 | 2 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | LNCaP | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | Unchecked | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | DU-145 | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | PC-3 | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | HFF | 1 |
Data from ChEMBL 36 via Core Engine