Compound Detail
CHEMBL4128495
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N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4128495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PULDBKKJCZWEDM-OWOJBTEDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
4.55
ALogP
5
HBA
0
HBD
77.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.22 | 8.22 | 6.0 | 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 | = | 6.0 | nM | 8.22 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | 29803730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29803730 | 10.1016/j.bmcl.2018.05.040 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine