Compound Detail
CHEMBL522670
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CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL522670 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DDYKTARSFHNXGN-JLSDUUJJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
-0.62
ALogP
6
HBA
7
HBD
192.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitinase A CHEMBL5423 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Chitinase B CHEMBL5348 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitinase A | IC50 | = | 90.0 | nM | 7.05 | Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ... | 19297173 |
| Chitinase B | IC50 | = | 2700.0 | nM | 5.57 | Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ... | 19297173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19297173 | 10.1016/j.bmc.2009.02.047 | Chitinase A | 1 |
| 19297173 | 10.1016/j.bmc.2009.02.047 | Chitinase B | 1 |
| 19297173 | 10.1016/j.bmc.2009.02.047 | Chitinase C1 | 1 |
Data from ChEMBL 36 via Core Engine