Compound Detail
CHEMBL25193
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CC(C)Cc1ccc([C@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL25193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMSOYFGWXDACGL-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
7.08
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 56.0 | % | Rattus norvegicus |
| F | 86.0 | % | Canis lupus familiaris |
| T1/2 | 3.7 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Canis lupus familiaris |
| Vd | 3.6 | L.kg-1 | Rattus norvegicus |
| Vd | 0.9 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of rat 5-alpha reductase isozyme. | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human 5-alpha reductase 2 isozyme. | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00261-2 | Canis familiaris | 5 |
| - | 10.1016/S0960-894X(96)00261-2 | Rattus norvegicus | 4 |
| 9135028 | 10.1021/jm960697s | Steroid 5-alpha-reductase | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| - | 10.1016/S0960-894X(96)00261-2 | Steroid 5-alpha-reductase | 1 |
| - | 10.1016/S0960-894X(96)00261-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/S0960-894X(96)00261-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine