Compound Detail
CHEMBL44737
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL44737 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DIAHJPTZNVLVJC-NYVOZVTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
2.45
ALogP
6
HBA
5
HBD
182.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thermolysin CHEMBL3392 | Ki | 10.17 | 10.17 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thermolysin | Ki | = | 0.068 | nM | 10.17 | Inhibitory constant against thermolysin. | 1588550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588550 | 10.1021/jm00088a002 | Thermolysin | 1 |
Data from ChEMBL 36 via Core Engine