Compound Detail
CHEMBL4072973
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Basic Information
| ChEMBL ID | CHEMBL4072973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNVRQJZWEFVUOH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
3.03
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Aldehyde dehydrogenase X, mitochondrial CHEMBL4881 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... | 28219011 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia col... | 28219011 |
| Retinal dehydrogenase 2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia col... | 28219011 |
| Aldehyde dehydrogenase X, mitochondrial | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia col... | 28219011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase 1A1 | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, dimeric NADP-preferring | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, mitochondrial | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | No relevant target | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Retinaldehyde dehydrogenase 3 | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Retinal dehydrogenase 2 | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase X, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine