Compound Detail
CHEMBL289397
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Cc1ccc(COc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2OCCCN2CCN(c3ccccc3OC(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL289397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGNQJHYXPHCPKR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.9
MW (Da)
8.00
ALogP
8
HBA
1
HBD
93.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.54
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 2.9 | nM | 8.54 | Inhibition of Steroid 5-alpha-reductase from Dawley rat prostate | 10386934 |
| Unchecked | Kd | = | 158.49 | nM | 6.8 | Antagonistic Alpha-1 adrenergic receptor activity against phenylephrine-induced ... | 10386934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10386934 | 10.1016/s0960-894x(99)00230-9 | Unchecked | 1 |
| 10386934 | 10.1016/s0960-894x(99)00230-9 | Steroid 5-alpha-reductase | 1 |
Data from ChEMBL 36 via Core Engine