Compound Detail
CHEMBL493342
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CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
Basic Information
| ChEMBL ID | CHEMBL493342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPAAFPODGAKMTC-SANMLTNESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.75
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-6 CHEMBL614235 | IC50 | 9.74 | 9.6 | 0.2 | 2 |
| HCT-116 CHEMBL394 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| QG-56 CHEMBL612268 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-6 | IC50 | = | 0.18 | nM | 9.74 | Antiproliferative activity against human PC6 cells carrying pRC after 6 days | 19254843 |
| PC-6 | IC50 | = | 0.35 | nM | 9.46 | Antiproliferative activity against human PC6 expressing BCRP cells after 6 days | 19254843 |
| HCT-116 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human HCT116 cells after 3 days | 19254843 |
| QG-56 | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human QG56 cells after 3 days | 19254843 |
| NCI-H460 | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human NCI-H460 cells after 3 days | 19254843 |
| DNA topoisomerase 1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human topoisomerase 1 | 19254843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19254843 | 10.1016/j.bmcl.2009.02.031 | HCT-116 | 3 |
| 19254843 | 10.1016/j.bmcl.2009.02.031 | NCI-H460 | 3 |
| 19254843 | 10.1016/j.bmcl.2009.02.031 | PC-6 | 3 |
| 19254843 | 10.1016/j.bmcl.2009.02.031 | QG-56 | 1 |
| 19254843 | 10.1016/j.bmcl.2009.02.031 | Mus musculus | 1 |
| 19254843 | 10.1016/j.bmcl.2009.02.031 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine