Compound Detail
CHEMBL4754312
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Basic Information
| ChEMBL ID | CHEMBL4754312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDYRCJYMJBUTDH-CIAFOILYSA-N |
2
Targets
7
Activities
3
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
4.34
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.4
IC50 1 meas. best 4.88
Kd 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.4 | 5.7 | 400.0 | 5 |
| Unchecked CHEMBL612545 | Kd | 6.15 | 6.15 | 713.0 | 1 |
| Lactoylglutathione lyase CHEMBL2424 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.4 | 10^6/M | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 400.0 | nM | 6.4 | Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 700.0 | nM | 6.16 | Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Kd | = | 713.0 | nM | 6.15 | Binding affinity to beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3)... | 32937203 |
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Inhibition of beta-lactamase NDM1 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 4620.0 | nM | 5.33 | Inhibition of beta-lactamase L1 (unknown origin) expressed in Escherichia coli B... | 32937203 |
| Unchecked | Ki | = | 10600.0 | nM | 4.97 | Inhibition of beta-lactamase IMP-1 (unknown origin) expressed in Escherichia col... | 32937203 |
| Lactoylglutathione lyase | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) | 32937203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32937203 | 10.1016/j.ejmech.2020.112720 | Unchecked | 15 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine