Compound Detail
CHEMBL506684
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C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(=O)[C@@H](C)NC(C)=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL506684 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VBZZFLKJINORQB-PVSGBFIBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
660.7
MW (Da)
-1.01
ALogP
9
HBA
8
HBD
248.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitinase A CHEMBL5423 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Chitinase B CHEMBL5348 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitinase A | IC50 | = | 25.0 | nM | 7.6 | Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ... | 19297173 |
| Chitinase B | IC50 | = | 91.0 | nM | 7.04 | 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