Compound Detail
CHEMBL5076191
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Basic Information
| ChEMBL ID | CHEMBL5076191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAIBXTKNUDDQMR-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
222.2
MW (Da)
2.25
ALogP
4
HBA
0
HBD
63.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring | Ki | = | 240.0 | nM | 6.62 | Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 using... | 35212533 |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduc... | 35212533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35212533 | 10.1021/acs.jmedchem.1c01367 | Aldehyde dehydrogenase, dimeric NADP-preferring | 2 |
| 35212533 | 10.1021/acs.jmedchem.1c01367 | Aldehyde dehydrogenase 1A1 | 1 |
| 35212533 | 10.1021/acs.jmedchem.1c01367 | PC-3 | 1 |
| 35212533 | 10.1021/acs.jmedchem.1c01367 | LNCaP | 1 |
| 35212533 | 10.1021/acs.jmedchem.1c01367 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine