Compound Detail
CHEMBL5185516
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CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5185516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIBAUMAHVNYSFI-LEZLZINTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
992.2
MW (Da)
-1.41
ALogP
14
HBA
13
HBD
352.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-7 CHEMBL2443 | Ki | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-7 | Ki | = | 29.0 | nM | 7.54 | Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 resid... | 35653695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Kallikrein-7 | 1 |
Data from ChEMBL 36 via Core Engine