Compound Detail
CHEMBL1349972
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Basic Information
| ChEMBL ID | CHEMBL1349972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMGKMCRYPIGTNK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
3.64
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Aldehyde dehydrogenase X, mitochondrial CHEMBL4881 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 67.0 | nM | 7.17 | Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli ... | 28219011 |
| Retinal dehydrogenase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia col... | 28219011 |
| Aldehyde dehydrogenase X, mitochondrial | IC50 | = | 160.0 | nM | 6.8 | Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia col... | 28219011 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia col... | 28219011 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... | 28219011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase 1A1 | 3 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, dimeric NADP-preferring | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Retinaldehyde dehydrogenase 3 | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, mitochondrial | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | No relevant target | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Retinal dehydrogenase 2 | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase X, mitochondrial | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine