Compound Detail
CHEMBL17029
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Basic Information
| ChEMBL ID | CHEMBL17029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBKKZBBBXHJUTC-NJNXFGOHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
3.86
ALogP
5
HBA
0
HBD
81.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NUGC CHEMBL614207 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
| HONE1 cell line CHEMBL614830 | IC50 | 5.43 | 5.43 | 3684.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.39 | 5.39 | 4088.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.39 | 5.39 | 4109.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.03 | 5.03 | 9261.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NUGC | IC50 | = | 1780.0 | nM | 5.75 | Cytotoxic activity against NUGC gastric cancer cell line | 14980658 |
| HONE1 cell line | IC50 | = | 3684.0 | nM | 5.43 | Cytotoxic activity against HONE1 nasopharyngeal carcinoma cell line | 14980658 |
| DLD-1 | IC50 | = | 4109.0 | nM | 5.39 | Cytotoxic activity against DLD1 colon cancer cell line | 14980658 |
| HepG2 | IC50 | = | 4088.0 | nM | 5.39 | Cytotoxic activity against HepG2 liver cancer cell line | 14980658 |
| MCF7 | IC50 | = | 9261.0 | nM | 5.03 | Cytotoxic activity against MCF breast 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