Compound Detail
CHEMBL4214976
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C[C@]12CC[C@H](O)C[C@@H]1/C(=N\O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4214976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKFOPNLIHMQTMV-BCYLSZBQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
4.92
ALogP
4
HBA
2
HBD
65.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.78 | 7.78 | 16.5 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.07 | 5.07 | 8570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 16.5 | nM | 7.78 | Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant exp... | 29792703 |
| Steroid 21-hydroxylase | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expre... | 29792703 |
| Cytochrome P450 3A4 | IC50 | = | 8570.0 | nM | 5.07 | Inhibition of C-terminal His-tagged recombinant human CYP3A4 assessed as decreas... | 29792703 |
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 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Cytochrome P450 3A4 | 1 |
| 29792703 | 10.1021/acs.jmedchem.8b00419 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine