Compound Detail
CHEMBL1160010
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Basic Information
| ChEMBL ID | CHEMBL1160010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJKOJAOWELJIMM-QURGRASLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
5.36
ALogP
5
HBA
2
HBD
99.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Malate dehydrogenase CHEMBL4255 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of beta-lactamase from Escherichia coli | 12672248 |
| Malate dehydrogenase | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus | 12672248 |
| Chymotrypsinogen B | IC50 | = | 90000.0 | nM | 4.05 | Inhibitory activity against Chymotrypsinogen from Thermus flavus | 12672248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672248 | 10.1021/jm020427b | Unchecked | 1 |
| 12672248 | 10.1021/jm020427b | Chymotrypsinogen B | 1 |
| 12672248 | 10.1021/jm020427b | Malate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine