Compound Detail
CHEMBL5180009
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CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCc2cccc(n2)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5180009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTTYNOYKHUQWMN-PVEGFDORSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
996.3
MW (Da)
0.84
ALogP
14
HBA
9
HBD
277.4
PSA (Ų)
0.15
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-7 CHEMBL2443 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-7 | Ki | = | 50.0 | nM | 7.3 | 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