Compound Detail
CHEMBL4065300
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Basic Information
| ChEMBL ID | CHEMBL4065300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJSVZSXZWIFNMH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
441.9
MW (Da)
6.11
ALogP
4
HBA
3
HBD
61.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.22 | 7.22 | 60.1 | 2 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5443.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6334.0 | ng.hr.mL-1 | Mus musculus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 740.0 | nM | Mus musculus |
| T1/2 | 2.317 | hr | Rattus norvegicus |
| T1/2 | 7.8 | hr | Mus musculus |
| Tmax | 8.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 60.1 | nM | 7.22 | Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues... | 28291344 |
| Epidermal growth factor receptor | IC50 | = | 60.1 | nM | 7.22 | Inhibition of EGFR (unknown origin) | 35311289 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of TNFalpha-stimulated NF-kappaB (unknown origin) expressed in human ... | 28291344 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 300.0 | nM | 6.52 | Inhibition of NF-kappaB (unknown origin) | 35311289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Mus musculus | 12 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | MDA-MB-231 | 3 |
| 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 | Serine/threonine-protein kinase pim-1 | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Liver | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Rattus norvegicus | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | No relevant target | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Receptor tyrosine-protein kinase erbB-4 | 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