Compound Detail
CHEMBL3409520
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CC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
Basic Information
| ChEMBL ID | CHEMBL3409520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHMVSMBAXJFDMK-SXBSVMRRSA-L |
| Parent Compound | CHEMBL3558975 |
| Active Moiety | CHEMBL3558975 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
2.04
ALogP
5
HBA
5
HBD
154.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thermolysin CHEMBL3392 | Ki | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thermolysin | Ki | = | 4.9 | nM | 8.31 | Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2... | 25559080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28590130 | 10.1021/acs.jmedchem.7b00490 | Thermolysin | 3 |
| 25559080 | 10.1016/j.ejmech.2014.11.056 | Thermolysin | 1 |
Data from ChEMBL 36 via Core Engine