Compound Detail
CHEMBL4127240
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O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4127240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCXFCHODASETQU-OWOJBTEDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
3.99
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.21 | 8.21 | 6.2 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 5.0 | 5.0 | 10000.0 | 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 | = | 6.2 | nM | 8.21 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | 29803730 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 6.2 | nM | 8.21 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Steroid 21-hydroxylase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
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