Compound Detail
CHEMBL427502
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Cc1cc(N2C(=O)[C@@H]3C4C=CC([C@H](O)[C@@H]4O)[C@@H]3C2=O)ccc1Br
Basic Information
| ChEMBL ID | CHEMBL427502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISJHWYSOCHFPDL-QKLSTMGWSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
378.2
MW (Da)
1.40
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.48 | 6.925 | 33.0 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 7.23 | 6.255 | 59.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 33.0 | nM | 7.48 | Binding affinity for mutant T877A Androgen receptor in human LNCaP cells | 15603938 |
| Androgen receptor | IC50 | = | 59.0 | nM | 7.23 | Inhibition of mutant T877A Androgen receptor in human LNCaP cells | 15603938 |
| Androgen receptor | Ki | = | 432.0 | nM | 6.37 | Binding affinity for androgen receptor in human MDA-453 cells | 15603938 |
| Androgen receptor | IC50 | = | 5240.0 | nM | 5.28 | Inhibition of androgen receptor in human MDA-453 cells | 15603938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603938 | 10.1016/j.bmcl.2004.10.085 | Androgen receptor | 5 |
Data from ChEMBL 36 via Core Engine