Compound Detail
CHEMBL4210737
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C[C@]12CC[C@H]3[C@@H](C[C@@H]4C[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL4210737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGBMHXUDAZFBJG-JLWXQJBRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.6
MW (Da)
5.48
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.72
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 7.38 | 7.38 | 42.1 | 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 | = | 7.83 | nM | 8.11 | Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant exp... | 29792703 |
| Steroid 21-hydroxylase | IC50 | = | 42.1 | nM | 7.38 | Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expre... | 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 |
Data from ChEMBL 36 via Core Engine