Compound Detail
CHEMBL83114
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CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4NS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL83114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDOGMBNDABKFAA-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
715.5
MW (Da)
9.22
ALogP
8
HBA
3
HBD
117.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | IC50 | 6.6 | 6.6 | 250.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | IC50 | = | 250.0 | nM | 6.6 | Inhibitory activity against human liver Cathepsin D using Cathepsin D assay. | 10498202 |
| Cathepsin D | IC50 | = | 250.0 | nM | 6.6 | Inhibition of cathepsin D (unknown origin) | 25086681 |
| Cathepsin D | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human liver Cathepsin D using N-succinyl-R-P-F-L-L-V-Y-7-amido-4-m... | 33271453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498202 | 10.1016/s0960-894x(99)00433-3 | Cathepsin D | 1 |
| 25086681 | 10.1016/j.bmcl.2014.07.054 | Cathepsin D | 1 |
| 33271453 | 10.1016/j.bmc.2020.115879 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine