Compound Detail
CHEMBL4064364
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4064364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYJIAHORHOZJHY-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
4.11
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Aldehyde dehydrogenase X, mitochondrial CHEMBL4881 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... | 28219011 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 340.0 | nM | 6.47 | Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli ... | 28219011 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human ALDH1A1 | 33328099 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human ALDH2 | 33328099 |
| Retinal dehydrogenase 2 | IC50 | = | 760.0 | nM | 6.12 | Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia col... | 28219011 |
| Aldehyde dehydrogenase X, mitochondrial | IC50 | = | 880.0 | nM | 6.06 | Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia col... | 28219011 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of full length recombinant human ALDH1A3 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, mitochondrial | 2 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Aldehyde dehydrogenase, dimeric NADP-preferring | 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 | Aldehyde dehydrogenase X, mitochondrial | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Retinal dehydrogenase 2 | 1 |
| 28219011 | 10.1021/acs.jmedchem.6b01825 | Cytosolic 10-formyltetrahydrofolate dehydrogenase | 1 |
| 33328099 | 10.1016/j.ejmech.2020.112940 | Aldehyde dehydrogenase 1A1 | 1 |
| 33328099 | 10.1016/j.ejmech.2020.112940 | Aldehyde dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine