Compound Detail
CHEMBL4854915
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Basic Information
| ChEMBL ID | CHEMBL4854915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSYKRGUKXLCIKX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.7
MW (Da)
5.39
ALogP
6
HBA
2
HBD
46.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 4.96 | 4.96 | 10890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of ALDH1A1 (unknown origin) | 33744437 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 10890.0 | nM | 4.96 | Inhibition of ALDH2 (unknown origin) | 33744437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33744437 | 10.1016/j.bmcl.2021.127958 | Aldehyde dehydrogenase 1A1 | 2 |
| 33744437 | 10.1016/j.bmcl.2021.127958 | Aldehyde dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine