Compound Detail
CHEMBL217139
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Basic Information
| ChEMBL ID | CHEMBL217139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFFPXDJLFSNAAB-YVMONPNESA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
3.47
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| KB CHEMBL398 | IC50 | 7.46 | 7.38 | 35.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| TSGH 9201 CHEMBL614787 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 33.0 | nM | 7.48 | Antiproliferative activity against human HT29 cell line by methylene blue dye as... | 17034147 |
| MKN-45 | IC50 | = | 34.0 | nM | 7.47 | Antiproliferative activity against human MKN45 cell line by methylene blue dye a... | 17034147 |
| KB | IC50 | = | 35.0 | nM | 7.46 | Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... | 17034147 |
| KB | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human KB cell line by methylene blue dye assa... | 17034147 |
| NCI-H460 | IC50 | = | 54.0 | nM | 7.27 | Antiproliferative activity against human H460 cell line by methylene blue dye as... | 17034147 |
| TSGH 9201 | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human TSGH stomach carcinoma cell line by met... | 17034147 |
| Tubulin | IC50 | = | 2100.0 | nM | 5.68 | 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