Compound Detail
CHEMBL4277054
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
COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4277054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLQSYHKNFMQCAE-PYHYPNISSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
571.1
MW (Da)
3.93
ALogP
9
HBA
0
HBD
87.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 21-hydroxylase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
Data from ChEMBL 36 via Core Engine