Compound Detail
CHEMBL4288256
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4288256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLGREMZLJSBCJH-SNAWJCMRSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
603.1
MW (Da)
6.16
ALogP
6
HBA
0
HBD
67.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.06 | 6.06 | 873.0 | 1 |
| Cytochrome P450 7A1 CHEMBL1851 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1201.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 2177.0 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 210.59 | nM | Cavia porcellus |
| F | 14.34 | % | Cavia porcellus |
| T1/2 | 3.1 | hr | Cavia porcellus |
| Tmax | 4.0 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 21-hydroxylase | IC50 | = | 520.0 | nM | 6.28 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 3A4 | IC50 | = | 873.0 | nM | 6.06 | Inhibition of CYP3A4 (unknown origin) | - |
| Cytochrome P450 7A1 | IC50 | = | 1370.0 | nM | 5.86 | Inhibition of CYP7A (unknown origin) assessed as reduction in bile acid secretio... | - |
| Aromatase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP19 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine