Compound Detail
CHEMBL4088718
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Basic Information
| ChEMBL ID | CHEMBL4088718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVUKGISJTJAKGC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
5.62
ALogP
4
HBA
3
HBD
61.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.76 | 7.76 | 17.2 | 2 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 17.2 | nM | 7.76 | Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues... | 28291344 |
| Epidermal growth factor receptor | IC50 | = | 17.2 | nM | 7.76 | Inhibition of EGFR (unknown origin) | 35311289 |
| Unchecked | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of TNFalpha-stimulated NF-kappaB (unknown origin) expressed in human ... | 28291344 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of NF-kappaB (unknown origin) | 35311289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Epidermal growth factor receptor | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Unchecked | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Receptor-interacting serine/threonine-protein kinase 2 | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Protein kinase C iota type | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Protein kinase C zeta type | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Mitogen-activated protein kinase 14 | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Serine/threonine-protein kinase TBK1 | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | MDA-MB-231 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Epidermal growth factor receptor | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine