Compound Detail
CHEMBL439672
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Basic Information
| ChEMBL ID | CHEMBL439672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGVZPXBMAGNCEB-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
2.15
ALogP
9
HBA
2
HBD
100.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.13 | 5.13 | 7410.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.08 | 5.08 | 8350.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.87 | 4.87 | 13580.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.81 | 4.81 | 15550.0 | 1 |
| OVCAR-5 CHEMBL614214 | IC50 | 4.69 | 4.69 | 20550.0 | 1 |
| HOP-62 CHEMBL614643 | IC50 | 4.69 | 4.69 | 20450.0 | 1 |
| SiHa CHEMBL612542 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.03 | 4.03 | 94070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 7410.0 | nM | 5.13 | Antiproliferative activity against Colon cancer HT-29 cell line | 15893928 |
| HCT-15 | IC50 | = | 8350.0 | nM | 5.08 | Antiproliferative activity against human colon cancer HCT-15 cell line | 15893928 |
| SW-620 | IC50 | = | 13580.0 | nM | 4.87 | Inhibitory concentration against human colon cancer SW-620 cell line | 15893928 |
| A549 | IC50 | = | 15550.0 | nM | 4.81 | Antiproliferative activity against human cancer A-549 cell line | 15893928 |
| OVCAR-5 | IC50 | = | 20550.0 | nM | 4.69 | Antiproliferative activity against human cancer OVCAR-5 cell line | 15893928 |
| HOP-62 | IC50 | = | 20450.0 | nM | 4.69 | Antiproliferative activity against human cancer HOP-62 cell line | 15893928 |
| SiHa | IC50 | = | 83000.0 | nM | 4.08 | Antiproliferative activity against human SIHA cell line | 15893928 |
| DU-145 | IC50 | = | 94070.0 | nM | 4.03 | Antiproliferative activity against human cancer DU-145 cell line | 15893928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HT-29 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SK-OV-3 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | OVCAR-5 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SNB-78 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HCT-15 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SW-620 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | A549 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HOP-62 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | HEp-2 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | SiHa | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | PC-3 | 1 |
| 15893928 | 10.1016/j.bmcl.2005.03.121 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine