Compound Detail
CHEMBL132778
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C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL132778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYJZZAJJENTSTP-NHFPKVKZSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
347.5
MW (Da)
5.61
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.66
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.21 | 8.105 | 6.1 | 2 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 21-hydroxylase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expre... | 29792703 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 6.13 | nM | 8.21 | Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant exp... | 29792703 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CYP17 in human testicular microsomes using 17alpha-hydroxypregneno... | - |
| Steroid 5-alpha-reductase | IC50 | = | 10000.0 | nM | 5.0 | Compound was tested for the inhibitory activity against Steroid 5-alpha-reductas... | 9871588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 9871588 | 10.1016/s0960-894x(98)00044-4 | Steroid 5-alpha-reductase | 1 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Unchecked | 1 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Steroid 21-hydroxylase | 1 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine