Compound Detail
CHEMBL4447855
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Basic Information
| ChEMBL ID | CHEMBL4447855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTYUGZQGRWEAKY-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
3.24
ALogP
6
HBA
2
HBD
64.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H526 CHEMBL2366102 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.56 | 250.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| EA.hy 926 CHEMBL4296410 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H526 | IC50 | = | 14.0 | nM | 7.85 | Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... | 30776229 |
| CCRF-CEM | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 30776229 |
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... | 30776229 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human PaCa-S1 cells assessed as reduction in cell viability... | 30776229 |
| HCT-116 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 30776229 |
| NCI-H460 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human H460 cells assessed as reduction in cell viability af... | 30776229 |
| EA.hy 926 | IC50 | = | 1410.0 | nM | 5.85 | Cytotoxicity against human EAhy926 cells assessed as reduction in cell viability... | 30776229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30776229 | 10.1021/acs.jmedchem.8b01689 | NCI-H460 | 9 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | NCI-H526 | 8 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | Unchecked | 4 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | EA.hy 926 | 4 |
| 30776229 | 10.1021/acs.jmedchem.8b01689 | ADMET | 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 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine