Compound Detail
CHEMBL45469
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Basic Information
| ChEMBL ID | CHEMBL45469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAJLPOCMFXRWCJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
3.56
ALogP
6
HBA
0
HBD
48.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-15 CHEMBL612263 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... | 11931625 |
| NCI-H460 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel... | 11931625 |
| Tubulin beta chain | IC50 | = | 48000.0 | nM | 4.32 | Concentration needed to inhibit tubulin polymerization by 50% | 11931625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931625 | 10.1021/jm010523x | HCT-15 | 1 |
| 11931625 | 10.1021/jm010523x | NCI-H460 | 1 |
| 11931625 | 10.1021/jm010523x | Tubulin beta chain | 1 |
Data from ChEMBL 36 via Core Engine