Compound Detail
CHEMBL5412959
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CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
Basic Information
| ChEMBL ID | CHEMBL5412959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGTFNLMVIRZWTA-LFCBYZEKSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
1.73
ALogP
8
HBA
4
HBD
136.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.96
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.55 | 6.55 | 281.0 | 1 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 6.13 | 6.13 | 736.0 | 1 |
| VCaP CHEMBL4296508 | EC50 | 5.96 | 5.96 | 1110.0 | 1 |
| LNCaP CHEMBL612518 | EC50 | 5.56 | 5.56 | 2780.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 281.0 | nM | 6.55 | Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay | 36577036 |
| Bromodomain-containing protein 3 | IC50 | = | 736.0 | nM | 6.13 | Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay | 36577036 |
| VCaP | EC50 | = | 1110.0 | nM | 5.96 | Antiproliferative activity against AR-positive human VCaP cells assessed as redu... | 36577036 |
| LNCaP | EC50 | = | 2780.0 | nM | 5.56 | Antiproliferative activity against androgen-sensitive human LNCaP cells assessed... | 36577036 |
| PC-3 | EC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against androgen-insensitive human PC-3 cells assesse... | 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 | VCaP | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | LNCaP | 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 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine