Compound Detail
CHEMBL203599
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Basic Information
| ChEMBL ID | CHEMBL203599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIANWBJPMVJZPN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
21
PK Parameters
10
Publications
0
Known Names
Molecular Properties
467.9
MW (Da)
3.14
ALogP
7
HBA
2
HBD
86.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.3 | 9.01 | 0.5 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 9.15 | 9.0833 | 0.7 | 3 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 703.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7470.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1190.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 240.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15200.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 485.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 118.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 85.8 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 120.31 | nM | Rattus norvegicus |
| Cmax | 8932.77 | nM | Canis lupus familiaris |
| Cmax | 178.44 | nM | Macaca mulatta |
| F | 11.4 | % | Rattus norvegicus |
| F | 67.8 | % | Canis lupus familiaris |
| F | 6.75 | % | Macaca mulatta |
| T1/2 | 0.83 | hr | Rattus norvegicus |
| T1/2 | 1.86 | hr | Canis lupus familiaris |
| T1/2 | 0.37 | hr | Macaca mulatta |
| Tmax | 4.7 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Canis lupus familiaris |
| Tmax | 3.5 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.5 | nM | 9.3 | Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of ligand stimulated erbB2 autophosphorylation in T24 NIH cells | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells | 16480284 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Epidermal growth factor receptor | IC50 | = | 1.9 | nM | 8.72 | Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells | 16480284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480284 | 10.1021/jm050936o | Rattus norvegicus | 8 |
| 16480284 | 10.1021/jm050936o | Canis familiaris | 8 |
| 16480284 | 10.1021/jm050936o | Rhesus monkey | 8 |
| 16480284 | 10.1021/jm050936o | Mus musculus | 5 |
| 16480284 | 10.1021/jm050936o | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 16480284 | 10.1021/jm050936o | Epidermal growth factor receptor | 2 |
| 16480284 | 10.1021/jm050936o | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 16480284 | 10.1021/jm050936o | Platelet-derived growth factor receptor | 1 |
| 16480284 | 10.1021/jm050936o | Fibroblast growth factor receptor | 1 |
| 16480284 | 10.1021/jm050936o | Insulin receptor | 1 |
Data from ChEMBL 36 via Core Engine