Compound Detail
CHEMBL17364
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Basic Information
| ChEMBL ID | CHEMBL17364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOPXHIBFQDUWSS-SLEBQGDGSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
439.9
MW (Da)
4.64
ALogP
5
HBA
0
HBD
81.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.45 | 6.45 | 359.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| HONE1 cell line CHEMBL614830 | IC50 | 6.43 | 6.43 | 371.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| HA22T cell line CHEMBL614807 | IC50 | 6.16 | 6.16 | 688.0 | 1 |
| NUGC CHEMBL614207 | IC50 | 5.91 | 5.91 | 1245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 359.0 | nM | 6.45 | Cytotoxic activity against HepG2 liver cancer cell line | 14980658 |
| DLD-1 | IC50 | = | 370.0 | nM | 6.43 | Cytotoxic activity against DLD1 colon cancer cell line | 14980658 |
| HONE1 cell line | IC50 | = | 371.0 | nM | 6.43 | Cytotoxic activity against HONE1 nasopharyngeal carcinoma cell line | 14980658 |
| MCF7 | IC50 | = | 460.0 | nM | 6.34 | Cytotoxic activity against MCF breast cancer cell line | 14980658 |
| HA22T cell line | IC50 | = | 688.0 | nM | 6.16 | Cytotoxic activity against HA22T liver cancer cell line | 14980658 |
| NUGC | IC50 | = | 1245.0 | nM | 5.91 | Cytotoxic activity against NUGC gastric cancer cell line | 14980658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980658 | 10.1016/j.bmcl.2003.12.073 | NUGC | 1 |
| 14980658 | 10.1016/j.bmcl.2003.12.073 | DLD-1 | 1 |
| 14980658 | 10.1016/j.bmcl.2003.12.073 | HA22T cell line | 1 |
| 14980658 | 10.1016/j.bmcl.2003.12.073 | HepG2 | 1 |
| 14980658 | 10.1016/j.bmcl.2003.12.073 | HONE1 cell line | 1 |
| 14980658 | 10.1016/j.bmcl.2003.12.073 | MCF7 | 1 |
| 14980658 | 10.1016/j.bmcl.2003.12.073 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine