Compound Detail
CHEMBL237187
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Basic Information
| ChEMBL ID | CHEMBL237187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMQVHASIFJZFOS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.8
MW (Da)
5.14
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 5.66 | 5.105 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human recombinant NQO1 | 17999461 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human recombinant NQO1 in presence of BSA | 17999461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 30177493 | 10.1016/j.bmc.2018.08.033 | Klebsiella pneumoniae | 2 |
| 30177493 | 10.1016/j.bmc.2018.08.033 | Bacillus cereus | 2 |
| 30177493 | 10.1016/j.bmc.2018.08.033 | Escherichia coli | 1 |
| 30177493 | 10.1016/j.bmc.2018.08.033 | Salmonella enterica | 1 |
| 30177493 | 10.1016/j.bmc.2018.08.033 | Streptococcus pyogenes | 1 |
Data from ChEMBL 36 via Core Engine