Compound Detail
CHEMBL4209941
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C[C@]12CC[C@H](O)CC1=C(C#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4209941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMYHDPOWFDNIDA-SQRYLOHGSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
5.29
ALogP
3
HBA
1
HBD
56.9
PSA (Ų)
0.73
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.81 | 7.11 | 15.5 | 3 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 7.62 | 6.72 | 23.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 15.5 | nM | 7.81 | Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant exp... | 29792703 |
| Steroid 21-hydroxylase | IC50 | = | 23.9 | nM | 7.62 | Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expre... | 29792703 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 174.0 | nM | 6.76 | Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutan... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 174.0 | nM | 6.76 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
| Steroid 21-hydroxylase | IC50 | = | 537.0 | nM | 6.27 | Inhibition of human membrane bound C-terminal His4-tagged CYP21A2 delta19H mutan... | - |
| Steroid 21-hydroxylase | IC50 | = | 537.0 | nM | 6.27 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
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