Compound Detail
CHEMBL216144
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL216144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMZMARMELCMINZ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
2.40
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| KB CHEMBL398 | IC50 | 7.05 | 7.05 | 89.0 | 2 |
| TSGH 9201 CHEMBL614787 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 51.0 | nM | 7.29 | Cytotoxicity against human HT29 cell line by methylene blue dye assay | 17154496 |
| MKN-45 | IC50 | = | 61.0 | nM | 7.21 | Cytotoxicity against human MKN45 cell line by methylene blue dye assay | 17154496 |
| NCI-H460 | IC50 | = | 75.0 | nM | 7.12 | Cytotoxicity against human H460 cell line by methylene blue dye assay | 17154496 |
| KB | IC50 | = | 89.0 | nM | 7.05 | Cytotoxicity against human KB cell line by methylene blue dye assay | 17154496 |
| KB | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against KB-VIN 10 cell line by methylene blue dye assay | 17154496 |
| TSGH 9201 | IC50 | = | 103.0 | nM | 6.99 | Cytotoxicity against human TSGH cell line by methylene blue dye assay | 17154496 |
| Tubulin | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of tubulin polymerization | 17154496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154496 | 10.1021/jm061076u | Tubulin | 3 |
| 17154496 | 10.1021/jm061076u | KB | 2 |
| 17154496 | 10.1021/jm061076u | TSGH 9201 | 1 |
| 17154496 | 10.1021/jm061076u | MKN-45 | 1 |
| 17154496 | 10.1021/jm061076u | NCI-H460 | 1 |
| 17154496 | 10.1021/jm061076u | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine