Compound Detail
CHEMBL39974
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CC(C)CC(OP(=O)(O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL39974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUUHEZDFPLMXFM-KVZIAJEVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
3.49
ALogP
6
HBA
4
HBD
151.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thermolysin CHEMBL3392 | Ki | 4.38 | 4.38 | 41686.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thermolysin | Ki | = | 41686.94 | nM | 4.38 | 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