Compound Detail
CHEMBL422046
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CC1=C(C(=O)O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL422046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABJZRFNMYUZPFJ-HEHXGUDPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.7
MW (Da)
6.22
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Ki 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Inhibitory concentration on human 5-alpha reductase isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 35.0 | nM | 7.46 | In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue. | 2308145 |
| Steroid 5-alpha-reductase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of rat 5-alpha reductase isozyme. | 9135028 |
| Steroid 5-alpha-reductase | Ki | = | 70.0 | nM | 7.16 | In vitro inhibition of Steroid 5-alpha-reductase in rat ventral prostates. | 2308145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Unchecked | 1 |
| 9135028 | 10.1021/jm960697s | Steroid 5-alpha-reductase | 1 |
| 2308145 | 10.1021/jm00165a010 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 2308145 | 10.1021/jm00165a010 | Steroid 5-alpha-reductase | 1 |
Data from ChEMBL 36 via Core Engine