Compound Detail
CHEMBL4126996
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)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4126996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REFGOGNPJXXHNU-OWOJBTEDSA-N |
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
4.67
ALogP
4
HBA
0
HBD
53.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 9.0 | 8.65 | 1.0 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.41 | 6.41 | 393.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.2 | 6.2 | 636.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1601.0 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 371.03 | nM | Cavia porcellus |
| F | 207.0 | % | Cavia porcellus |
| Tmax | 8.0 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 1.0 | nM | 9.0 | 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 ... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 140.0 | nM | 6.85 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Steroid 21-hydroxylase | IC50 | = | 393.0 | nM | 6.41 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 3A4 | IC50 | = | 636.0 | nM | 6.2 | Inhibition of CYP3A4 (unknown origin) | - |
| Aromatase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP19 (unknown origin) | - |
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