Compound Detail
CHEMBL216433
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 | CHEMBL216433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCORNZIRKFTEOF-DAXSKMNVSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
3.47
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MKN-45 CHEMBL614354 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| KB CHEMBL398 | IC50 | 7.02 | 6.915 | 96.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| TSGH 9201 CHEMBL614787 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MKN-45 | IC50 | = | 82.0 | nM | 7.09 | Antiproliferative activity against human MKN45 cell line by methylene blue dye a... | 17034147 |
| KB | IC50 | = | 96.0 | nM | 7.02 | Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... | 17034147 |
| HT-29 | IC50 | = | 125.0 | nM | 6.9 | Antiproliferative activity against human HT29 cell line by methylene blue dye as... | 17034147 |
| KB | IC50 | = | 154.0 | nM | 6.81 | Antiproliferative activity against human KB cell line by methylene blue dye assa... | 17034147 |
| NCI-H460 | IC50 | = | 156.0 | nM | 6.81 | Antiproliferative activity against human H460 cell line by methylene blue dye as... | 17034147 |
| TSGH 9201 | IC50 | = | 186.0 | nM | 6.73 | Antiproliferative activity against human TSGH stomach carcinoma cell line by met... | 17034147 |
| Tubulin | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of tubulin polymerization | 17034147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034147 | 10.1021/jm060616k | Tubulin | 2 |
| 17034147 | 10.1021/jm060616k | KB | 2 |
| 17034147 | 10.1021/jm060616k | NCI-H460 | 1 |
| 17034147 | 10.1021/jm060616k | HT-29 | 1 |
| 17034147 | 10.1021/jm060616k | TSGH 9201 | 1 |
| 17034147 | 10.1021/jm060616k | MKN-45 | 1 |
Data from ChEMBL 36 via Core Engine