Compound Detail
CHEMBL553459
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CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL553459 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GGXWVIZBIHXHEV-IUVFILBMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
703.8
MW (Da)
-2.15
ALogP
9
HBA
10
HBD
288.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitinase B CHEMBL5348 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitinase B | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Serratia marcescens chitinase B | 19395258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19395258 | 10.1016/j.bmcl.2009.04.013 | Chitinase B | 1 |
Data from ChEMBL 36 via Core Engine