Compound Detail
CHEMBL45512
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Basic Information
| ChEMBL ID | CHEMBL45512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXDOMEUYMUKTSS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.36
ALogP
6
HBA
2
HBD
91.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-15 CHEMBL612263 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 218.0 | ng.hr.mL-1 | - |
| Cmax | 208.22 | nM | - |
| F | 45.0 | % | Eutheria |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 8.1 | nM | 8.09 | Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... | 11931625 |
| NCI-H460 | IC50 | = | 8.5 | nM | 8.07 | Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel... | 11931625 |
| Tubulin beta chain | IC50 | = | 680.0 | nM | 6.17 | Concentration needed to inhibit tubulin polymerization by 50% | 11931625 |
| Unchecked | IC50 | = | 680.0 | nM | 6.17 | Inhibition of bovine brain microtubule polymerization measured up to 30 mins | 30396033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931625 | 10.1021/jm010523x | ADMET | 3 |
| 11931625 | 10.1021/jm010523x | HCT-15 | 1 |
| 11931625 | 10.1021/jm010523x | NCI-H460 | 1 |
| 11931625 | 10.1021/jm010523x | Tubulin beta chain | 1 |
| 30396033 | 10.1016/j.ejmech.2018.10.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine