Compound Detail
CHEMBL3678073
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
CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3678073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYTPBQJCCJPQDT-NDQLTZCHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
738.8
MW (Da)
2.30
ALogP
9
HBA
6
HBD
234.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 80.0 | nM | 7.1 | Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... | - |
Data from ChEMBL 36 via Core Engine