Compound Detail
CHEMBL4073912
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4073912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULKJBEWLFAYGPT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
480.9
MW (Da)
6.31
ALogP
6
HBA
3
HBD
74.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.86 | 6.86 | 137.0 | 2 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1042.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1064.0 | ng.hr.mL-1 | Mus musculus |
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 209.59 | nM | Mus musculus |
| T1/2 | 0.3667 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 137.0 | nM | 6.86 | Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues... | 28291344 |
| Epidermal growth factor receptor | IC50 | = | 137.0 | nM | 6.86 | Inhibition of EGFR (unknown origin) | 35311289 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of TNFalpha-stimulated NF-kappaB (unknown origin) expressed in human ... | 28291344 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 600.0 | nM | 6.22 | 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 | Epidermal growth factor receptor | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Unchecked | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | MDA-MB-231 | 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 |
| 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