Compound Detail
CHEMBL2113036
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CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCC#CCCc1ccc(O)c(C(N)=O)c1
Basic Information
| ChEMBL ID | CHEMBL2113036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBCPBUGUAUEIRH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
3.50
ALogP
6
HBA
2
HBD
137.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 49.0 | nM | 7.31 | Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell L... | 15509168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15509168 | 10.1021/jm0495226 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine