Compound Detail
CHEMBL3276621
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Basic Information
| ChEMBL ID | CHEMBL3276621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAOMZVDZARKPFJ-UHFFFAOYSA-N |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
366.1
MW (Da)
3.17
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.25
IC50 3 meas. best 6.99
EC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinal dehydrogenase 2 CHEMBL4295683 | EC50 | 7.35 | 7.35 | 44.5 | 1 |
| Retinal dehydrogenase 2 CHEMBL3112384 | Ki | 7.25 | 6.815 | 56.0 | 2 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 6.64 | 6.64 | 229.3 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | Ki | 6.58 | 6.58 | 261.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | Ki | 6.54 | 6.54 | 285.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinal dehydrogenase 2 | EC50 | = | 44.47 | nM | 7.35 | Inhibition of RALDH2 in living intact choroid isolated from 4 day recovering chi... | 30409702 |
| Retinal dehydrogenase 2 | Ki | = | 56.0 | nM | 7.25 | Inhibition of human ALDH1A2 | 30221940 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of human ALDH1A1 in presence of NAD+ by LC-MS/MS analysis | 37197460 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 187.0 | nM | 6.73 | Inhibition of human ALDH1A3 in presence of NAD+ by LC-MS/MS analysis | 37197460 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 229.33 | nM | 6.64 | Inhibition of N-terminal His6-tagged recombinant human mitochondrial ALDH2 using... | 30409702 |
| Retinaldehyde dehydrogenase 3 | Ki | = | 261.0 | nM | 6.58 | Inhibition of human ALDH1A3 | 30221940 |
| Aldehyde dehydrogenase 1A1 | Ki | = | 285.0 | nM | 6.54 | Inhibition of human ALDH1A1 | 30221940 |
| Retinal dehydrogenase 2 | Ki | = | 420.0 | nM | 6.38 | Binding affinity to human ALDH1A2 assessed as inhibition constant | 38711345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30409702 | 10.1016/j.bmc.2018.10.009 | Retinal dehydrogenase 2 | 5 |
| 38711345 | 10.1021/acs.jmedchem.3c01825 | Retinal dehydrogenase 2 | 3 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| 950645 | 10.1021/jm00228a008 | Rattus norvegicus | 1 |
| 38711345 | 10.1021/acs.jmedchem.3c01825 | ADMET | 1 |
| 37197460 | 10.1021/acsmedchemlett.3c00017 | Retinaldehyde dehydrogenase 3 | 1 |
| 37197460 | 10.1021/acsmedchemlett.3c00017 | Aldehyde dehydrogenase 1A1 | 1 |
| 30409702 | 10.1016/j.bmc.2018.10.009 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Retinaldehyde dehydrogenase 3 | 1 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Retinal dehydrogenase 2 | 1 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Aldehyde dehydrogenase 1A1 | 1 |
Data from ChEMBL 36 via Core Engine