Compound Detail
CHEMBL4082441
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Basic Information
| ChEMBL ID | CHEMBL4082441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKLVXXYYYBADCG-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
3.99
ALogP
4
HBA
2
HBD
50.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H526 CHEMBL2366102 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.34 | 5.34 | 4610.0 | 1 |
| NCI-H211 CHEMBL4523578 | IC50 | 5.3 | 5.3 | 5040.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.93 | 4.93 | 11730.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.9 | 4.9 | 12710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H526 | IC50 | = | 1630.0 | nM | 5.79 | Cytotoxicity against human NCI-H526 cells assessed as decrease in cell prolifera... | 28064078 |
| Unchecked | IC50 | = | 2760.0 | nM | 5.56 | Cytotoxicity against human CCRF-CEM/VBL cells assessed as decrease in cell proli... | 28064078 |
| CCRF-CEM | IC50 | = | 4610.0 | nM | 5.34 | Cytotoxicity against human CCRF-CEM cells assessed as decrease in cell prolifera... | 28064078 |
| NCI-H211 | IC50 | = | 5040.0 | nM | 5.3 | Cytotoxicity against human NCI-H211 cells assessed as decrease in cell prolifera... | 28064078 |
| HCT-116 | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati... | 28064078 |
| NCI-H460 | IC50 | = | 11730.0 | nM | 4.93 | Cytotoxicity against human NCI-H460 cells assessed as decrease in cell prolifera... | 28064078 |
| PC-3 | IC50 | = | 12710.0 | nM | 4.9 | Cytotoxicity against human PC3 cells assessed as decrease in cell proliferation ... | 28064078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28064078 | 10.1016/j.ejmech.2016.12.046 | Unchecked | 2 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | DNA topoisomerase 1 | 2 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | DNA topoisomerase 2-alpha | 2 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | CCRF-CEM | 1 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | HCT-116 | 1 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | PC-3 | 1 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | NCI-H460 | 1 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | NCI-H526 | 1 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | NCI-H211 | 1 |
Data from ChEMBL 36 via Core Engine