Compound Detail
CHEMBL4764750
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4764750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHTCRKMFCXCVRX-LICLKQGHSA-N |
2
Targets
7
Activities
3
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
3.19
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.85
IC50 1 meas. best 4.59
Kd 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.29 | 6.29 | 519.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.85 | 5.076 | 1400.0 | 5 |
| Lactoylglutathione lyase CHEMBL2424 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.9 | 10^6/M | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 519.0 | nM | 6.29 | Binding affinity to beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3)... | 32937203 |
| Unchecked | Ki | = | 1400.0 | nM | 5.85 | Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 2700.0 | nM | 5.57 | Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 5000.0 | nM | 5.3 | Inhibition of beta-lactamase L1 (unknown origin) expressed in Escherichia coli B... | 32937203 |
| Lactoylglutathione lyase | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) | 32937203 |
| Unchecked | Ki | = | 38000.0 | nM | 4.42 | Inhibition of beta-lactamase NDM1 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 58000.0 | nM | 4.24 | Inhibition of beta-lactamase CphA (unknown origin) expressed in Escherichia coli... | 32937203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32937203 | 10.1016/j.ejmech.2020.112720 | Unchecked | 13 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine