Compound Detail
CHEMBL118314
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Basic Information
| ChEMBL ID | CHEMBL118314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICLUJHGSWBKLKJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
4.43
ALogP
4
HBA
2
HBD
62.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 4.96 | 4.84 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of estrogen receptor positive MCF-7 human breast cancer cell prolifer... | 9357519 |
| MDA-MB-231 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of the growth of MDA-MB 231 human breast cancer cells | 9357519 |
| Tubulin | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of tubulin polymerization using isolated calf brain | 9357519 |
| Tubulin | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of Tubulin polymerization by a 40 uM solution of compound; compound s... | 9836614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357519 | 10.1021/jm970177c | Tubulin | 5 |
| 9836614 | 10.1021/jm980228l | Tubulin | 3 |
| 9357519 | 10.1021/jm970177c | MDA-MB-231 | 2 |
| 9836614 | 10.1021/jm980228l | MDA-MB-231 | 1 |
| 9836614 | 10.1021/jm980228l | MCF7 | 1 |
| 9357519 | 10.1021/jm970177c | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine