Compound Detail
CHEMBL445883
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Basic Information
| ChEMBL ID | CHEMBL445883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBSRUCQTSRUKJR-DEOSSOPVSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
2.30
ALogP
8
HBA
1
HBD
93.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H128 CHEMBL614771 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| DNA topoisomerase 1 CHEMBL2814 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H128 | IC50 | = | 13.0 | nM | 7.89 | In Vitro cytotoxicity against human lung cancer cell line (H128) | 11334569 |
| SK-BR-3 | IC50 | = | 16.0 | nM | 7.8 | In Vitro cytotoxicity against human breast cancer cell line (SK-BR-3) | 11334569 |
| A549 | IC50 | = | 17.0 | nM | 7.77 | In Vitro cytotoxicity against human lung cancer cell line (A549) | 11334569 |
| MKN-45 | IC50 | = | 19.0 | nM | 7.72 | In Vitro cytotoxicity against human stomach cancer cell line (MKN45) | 11334569 |
| SK-OV-3 | IC50 | = | 19.0 | nM | 7.72 | In Vitro cytotoxicity against human ovarian cancer cell line (SK-OV-3) | 11334569 |
| WiDr | IC50 | = | 21.0 | nM | 7.68 | In Vitro cytotoxicity against human colon cancer cell line (WiDr) | 11334569 |
| DNA topoisomerase 1 | IC50 | = | 12000.0 | nM | 4.92 | Average concentration to cause 50% inhibition of topo 1 using the cleavable comp... | 11334569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11334569 | 10.1021/jm0004751 | WiDr | 1 |
| 11334569 | 10.1021/jm0004751 | A549 | 1 |
| 11334569 | 10.1021/jm0004751 | MKN-45 | 1 |
| 11334569 | 10.1021/jm0004751 | SK-OV-3 | 1 |
| 11334569 | 10.1021/jm0004751 | NCI-H128 | 1 |
| 11334569 | 10.1021/jm0004751 | SK-BR-3 | 1 |
| 11334569 | 10.1021/jm0004751 | DNA topoisomerase 1 | 1 |
| 11334569 | 10.1021/jm0004751 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine