Compound Detail
CHEMBL4074087
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Basic Information
| ChEMBL ID | CHEMBL4074087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZDBOAWCKDLQRI-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
3.84
ALogP
3
HBA
3
HBD
61.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| NCI-H526 CHEMBL2366102 | IC50 | 5.68 | 5.68 | 2080.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| NCI-H211 CHEMBL4523578 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.06 | 5.06 | 8670.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.03 | 5.03 | 9240.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.79 | 4.79 | 16050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1730.0 | nM | 5.76 | Cytotoxicity against human CCRF-CEM/VBL cells assessed as decrease in cell proli... | 28064078 |
| NCI-H526 | IC50 | = | 2080.0 | nM | 5.68 | Cytotoxicity against human NCI-H526 cells assessed as decrease in cell prolifera... | 28064078 |
| CCRF-CEM | IC50 | = | 2380.0 | nM | 5.62 | Cytotoxicity against human CCRF-CEM cells assessed as decrease in cell prolifera... | 28064078 |
| NCI-H211 | IC50 | = | 4890.0 | nM | 5.31 | Cytotoxicity against human NCI-H211 cells assessed as decrease in cell prolifera... | 28064078 |
| HCT-116 | IC50 | = | 8670.0 | nM | 5.06 | Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati... | 28064078 |
| NCI-H460 | IC50 | = | 9240.0 | nM | 5.03 | Cytotoxicity against human NCI-H460 cells assessed as decrease in cell prolifera... | 28064078 |
| PC-3 | IC50 | = | 16050.0 | nM | 4.79 | 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 | 3 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | DNA topoisomerase 2-alpha | 3 |
| 28064078 | 10.1016/j.ejmech.2016.12.046 | DNA topoisomerase 1 | 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