Compound Detail
CHEMBL4210141
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C[C@]12CC[C@H](O)CC1=C(C(N)=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4210141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPGOQTKJUPLDPD-ACAUBTHISA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.25
ALogP
3
HBA
2
HBD
76.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 8.1 | 6.4433 | 8.0 | 3 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.64 | 7.16 | 22.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 21-hydroxylase | IC50 | = | 8.0 | nM | 8.1 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 22.8 | nM | 7.64 | Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant exp... | 29792703 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutan... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 120.0 | nM | 6.92 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
| Steroid 21-hydroxylase | IC50 | = | 673.0 | nM | 6.17 | Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expre... | 29792703 |
| Steroid 21-hydroxylase | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of human membrane bound C-terminal His4-tagged CYP21A2 delta19H mutan... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Steroid 21-hydroxylase | 1 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine