Compound Detail
CHEMBL1493289
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Basic Information
| ChEMBL ID | CHEMBL1493289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILWBKMKLQSOCPN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
292.8
MW (Da)
2.93
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 5.82 | 5.82 | 1500.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.23 | 4.23 | 58884.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 m... | 24387105 |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 1500.0 | nM | 5.82 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
| Trypanosoma cruzi | IC50 | = | 16800.0 | nM | 4.78 | Anti-trypanosomal activity against Trypanosoma cruzi IRHOD/CO/2008/SN3 epimastig... | 30641409 |
| Unchecked | IC50 | = | 58884.37 | nM | 4.23 | Inhibition of Trypanosoma cruzi apoenzyme form of PFK | 30641409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29778528 | 10.1016/j.bmc.2018.05.015 | Escherichia coli | 9 |
| 29778528 | 10.1016/j.bmc.2018.05.015 | Pseudomonas aeruginosa | 7 |
| 29778528 | 10.1016/j.bmc.2018.05.015 | Staphylococcus aureus | 5 |
| 29778528 | 10.1016/j.bmc.2018.05.015 | Bacillus cereus | 5 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase, dimeric NADP-preferring | 5 |
| 30641409 | 10.1016/j.ejmech.2019.01.013 | Unchecked | 3 |
| 30641409 | 10.1016/j.ejmech.2019.01.013 | Trypanosoma cruzi | 2 |
| 24387105 | 10.1021/jm401508p | A549 | 1 |
| 24387105 | 10.1021/jm401508p | ADMET | 1 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase 1A1 | 1 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase, mitochondrial | 1 |
| 24387105 | 10.1021/jm401508p | Retinal dehydrogenase 2 | 1 |
| 29778528 | 10.1016/j.bmc.2018.05.015 | Vero | 1 |
| 29778528 | 10.1016/j.bmc.2018.05.015 | CCRF-CEM | 1 |
| 29778528 | 10.1016/j.bmc.2018.05.015 | PBMC | 1 |
| 24387105 | 10.1021/jm401508p | Retinaldehyde dehydrogenase 3 | 1 |
| 30641409 | 10.1016/j.ejmech.2019.01.013 | Vero | 1 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase X, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine