Compound Detail
CHEMBL3143437
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CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3143437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZWMWBUXAIKSBR-OGWQUXDTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
641.9
MW (Da)
3.26
ALogP
7
HBA
6
HBD
175.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL3295 | Ki | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | Ki | = | 1.5 | nM | 8.82 | Inhibition of pepsin | 11806706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11806706 | 10.1021/jm010425b | Pepsin A | 1 |
Data from ChEMBL 36 via Core Engine