Compound Detail
CHEMBL570844
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Basic Information
| ChEMBL ID | CHEMBL570844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHEJMMUWVPMMQY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
215.2
MW (Da)
2.00
ALogP
4
HBA
0
HBD
63.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.25
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | Ki | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Beta-lactamase AmpC by quantitative high throughput screening | 19908840 |
| Aldehyde dehydrogenase, mitochondrial | Ki | = | 5600.0 | nM | 5.25 | Mixed-type non-competitive inhibition of full length recombinant human ALDH2 exp... | 28219011 |
| Aldehyde dehydrogenase 1A1 | Ki | = | 6900.0 | nM | 5.16 | Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in... | 28219011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19908840 | 10.1021/jm901070c | Cruzipain | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, mitochondrial | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase 1A1 | 2 |
| 19908840 | 10.1021/jm901070c | Unchecked | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | No relevant target | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, dimeric NADP-preferring | 1 |
Data from ChEMBL 36 via Core Engine