Compound Detail
CHEMBL40871
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CC(C)CC(NC(CCNC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL40871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIJPXZSVGPKYRT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
2.08
ALogP
7
HBA
6
HBD
183.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thermolysin CHEMBL3392 | Ki | 6.07 | 6.07 | 851.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thermolysin | Ki | = | 851.14 | nM | 6.07 | pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki ... | 11931613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931613 | 10.1021/jm011039x | Thermolysin | 1 |
Data from ChEMBL 36 via Core Engine