Compound Detail
CHEMBL4457799
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Basic Information
| ChEMBL ID | CHEMBL4457799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDQRDLYCATYHON-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
1.87
ALogP
6
HBA
2
HBD
70.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H526 CHEMBL2366102 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.59 | 5.235 | 2550.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.52 | 5.52 | 3040.0 | 1 |
| EA.hy 926 CHEMBL4296410 | IC50 | 5.05 | 5.05 | 8840.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.94 | 4.94 | 11530.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.73 | 4.73 | 18570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H526 | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... | 30776229 |
| Unchecked | IC50 | = | 2550.0 | nM | 5.59 | Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... | 30776229 |
| CCRF-CEM | IC50 | = | 3040.0 | nM | 5.52 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 30776229 |
| EA.hy 926 | IC50 | = | 8840.0 | nM | 5.05 | Cytotoxicity against human EAhy926 cells assessed as reduction in cell viability... | 30776229 |
| HCT-116 | IC50 | = | 11530.0 | nM | 4.94 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 30776229 |
| Unchecked | IC50 | = | 13020.0 | nM | 4.88 | Cytotoxicity against human PaCa-S1 cells assessed as reduction in cell viability... | 30776229 |
| NCI-H460 | IC50 | = | 18570.0 | nM | 4.73 | Cytotoxicity against human H460 cells assessed as reduction in cell viability af... | 30776229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30776229 | 10.1021/acs.jmedchem.8b01689 | Unchecked | 4 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | NCI-H460 | 2 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | CCRF-CEM | 1 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | HCT-116 | 1 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | NCI-H526 | 1 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | EA.hy 926 | 1 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine