Compound Detail
CHEMBL4127256
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CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4127256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMAIZXLLNFXDDS-ONEGZZNKSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.1
MW (Da)
5.43
ALogP
4
HBA
0
HBD
53.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 7.2633 | 5.0 | 3 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.25 | 6.25 | 565.0 | 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 | = | 5.0 | nM | 8.3 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | 29803730 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Cyp17 Assay : Cyp17 assay protocol: AD293 cells that stably over-express recombi... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 58.0 | nM | 7.24 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Unchecked | IC50 | = | 58.0 | nM | 7.24 | Cyp11 Assay : Cyp11 assay protocol: AD293 cells that stably over-express recombi... | - |
| Steroid 21-hydroxylase | IC50 | = | 565.0 | nM | 6.25 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Unchecked | IC50 | = | 565.0 | nM | 6.25 | Cyp21 Assay : Cyp21 assay protocol: AD293 cells that stably over-express recombi... | - |
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