Compound Detail
CHEMBL56149
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Basic Information
| ChEMBL ID | CHEMBL56149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHIXILDYJOJOPD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
2.39
ALogP
4
HBA
2
HBD
65.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Aldehyde oxidase CHEMBL3257 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| P388 CHEMBL389 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Aldehyde oxidase 1 CHEMBL1641355 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| LLTC cell line CHEMBL614093 | IC50 | 6.33 | 6.33 | 469.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.29 | 6.29 | 508.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 30.0 | nM | 7.52 | Inhibition of guinea pig aldehyde oxidase | 20853847 |
| Aldehyde oxidase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human aldehyde oxidase | 20853847 |
| P388 | IC50 | = | 170.0 | nM | 6.77 | Inhibitory concentration required to reduce murine p388 leukemia cell number to ... | 9191970 |
| Aldehyde oxidase 1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of rat aldehyde oxidase | 20853847 |
| LLTC cell line | IC50 | = | 469.0 | nM | 6.33 | Inhibitory concentration required to reduce Lewis lung carcinoma cell number to ... | 9191970 |
| Jurkat | IC50 | = | 508.0 | nM | 6.29 | Inhibitory concentration required to reduce human Jurkat leukemia (JLC sensitive... | 9191970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191970 | 10.1021/jm970004n | Jurkat | 3 |
| 9191970 | 10.1021/jm970004n | P388 | 1 |
| 9191970 | 10.1021/jm970004n | LLTC cell line | 1 |
| 20853847 | 10.1021/jm100888d | Aldehyde oxidase | 1 |
| 20853847 | 10.1021/jm100888d | Aldehyde oxidase 1 | 1 |
| 20853847 | 10.1021/jm100888d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine