Compound Detail
CHEMBL467080
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Basic Information
| ChEMBL ID | CHEMBL467080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKMDHAUGGJHNHD-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
0.42
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.02 | nM | 8.3 | Binding affinity to human CA2 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Carbonic anhydrase 1 | Ki | = | 8.57 | nM | 8.07 | Binding affinity to human CA1 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3)... | 24444054 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for ... | 24444054 |
| Unchecked | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of Escherichia coli N5-CAIR synthetase by phosphate assay | 19362848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362848 | 10.1016/j.bmc.2009.03.043 | Unchecked | 2 |
| 24444054 | 10.1021/jm401377v | Aldehyde dehydrogenase, dimeric NADP-preferring | 1 |
| 24444054 | 10.1021/jm401377v | Aldehyde dehydrogenase, mitochondrial | 1 |
| 24444054 | 10.1021/jm401377v | Aldehyde dehydrogenase 1A1 | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 1 | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine