Compound Detail
CHEMBL4790117
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Basic Information
| ChEMBL ID | CHEMBL4790117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJQPPRGLBKRMKU-VCHYOVAHSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
3.50
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.8
IC50 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.8 | 4.99 | 1600.0 | 4 |
| Lactoylglutathione lyase CHEMBL2424 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1600.0 | nM | 5.8 | Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 3000.0 | nM | 5.52 | Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Lactoylglutathione lyase | IC50 | = | 25800.0 | nM | 4.59 | Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) | 32937203 |
| Unchecked | Ki | = | 40000.0 | nM | 4.4 | Inhibition of beta-lactamase L1 (unknown origin) expressed in Escherichia coli B... | 32937203 |
| Unchecked | Ki | = | 58000.0 | nM | 4.24 | Inhibition of beta-lactamase IMP-1 (unknown origin) expressed in Escherichia col... | 32937203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32937203 | 10.1016/j.ejmech.2020.112720 | Unchecked | 8 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | HeLa | 1 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | HUVEC | 1 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine