Compound Detail
CHEMBL498193
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Basic Information
| ChEMBL ID | CHEMBL498193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQWXBYVYIALXBO-UNZYHPAISA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
6.94
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.84 | 4.84 | 14380.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.32 | 4.32 | 47680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2970.0 | nM | 5.53 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 36758308 |
| HT-1080 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... | 36758308 |
| Cytochrome P450 1A2 | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of human recombinant CYP1A2 | 18249473 |
| NCI-H460 | IC50 | = | 14380.0 | nM | 4.84 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 36758308 |
| MRC5 | IC50 | = | 47680.0 | nM | 4.32 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 36758308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 1A2 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 3A4 | 2 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2D6 | 2 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2B6 | 2 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | No relevant target | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2C9 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | NCI-H460 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | A549 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | HepG2 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | HT-1080 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | MRC5 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine