Compound Detail
CHEMBL3930506
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 | CHEMBL3930506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBEIPHUFRFGXCJ-SNAWJCMRSA-N |
4
Targets
5
Activities
1
Assay Types
22
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.9
MW (Da)
4.54
ALogP
6
HBA
2
HBD
83.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.7 | 8.275 | 2.0 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.1 | 6.1 | 793.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 200.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1400.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 10300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 600.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 69.8 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1564.95 | nM | Rattus norvegicus |
| Cmax | 90.72 | nM | Macaca fascicularis |
| Cmax | 2358.76 | nM | Canis lupus familiaris |
| F | 60.0 | % | Rattus norvegicus |
| F | 4.0 | % | Macaca fascicularis |
| F | 13.0 | % | Canis lupus familiaris |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Homo sapiens |
| T1/2 | 9.8 | hr | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| T1/2 | 7.6 | hr | Canis lupus familiaris |
| T1/2 | 7.9 | hr | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.0 | nM | 8.7 | Irreversible inhibition of full length human ERBB1 autophosphorylation transfect... | 27491023 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 7.0 | nM | 8.15 | Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 14.0 | nM | 7.85 | Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121... | 27491023 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 14.0 | nM | 7.85 | Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125... | 27491023 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 793.0 | nM | 6.1 | Irreversible inhibition of human recombinant GST-tagged JAK3 expressed in baculo... | 27491023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27491023 | 10.1021/acs.jmedchem.6b00883 | ADMET | 25 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Epidermal growth factor receptor | 3 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Tyrosine-protein kinase JAK3 | 1 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine