Compound Detail
CHEMBL3758739
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Basic Information
| ChEMBL ID | CHEMBL3758739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIMOEFIOKHUVBO-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
431.8
MW (Da)
4.84
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.77
IC50 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.77 | 8.416 | 1.7 | 5 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1468.22 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 1.7 | nM | 8.77 | Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 2.5 | nM | 8.6 | Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 3.4 | nM | 8.47 | Inhibition of EGFR L858R mutant (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 6.5 | nM | 8.19 | Inhibition of wild type EGFR (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 9.0 | nM | 8.05 | Inhibition of EGFR T790M/L858R mutant (unknown origin) | 26639762 |
| Epidermal growth factor receptor | IC50 | = | 370.0 | nM | 6.43 | Inhibition of EGFR T790M/L858R mutant autophosphorylation in human H1975 cells | 26639762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Epidermal growth factor receptor | 7 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Rattus norvegicus | 5 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | ADMET | 4 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | MDCK | 2 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Tyrosine-protein kinase JAK2 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | No relevant target | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Ribosomal protein S6 kinase beta-1 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | High affinity nerve growth factor receptor | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Tyrosine-protein kinase Lck | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Vascular endothelial growth factor receptor 2 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Aurora kinase B | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Mitogen-activated protein kinase 1 | 1 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Casein kinase I isoform alpha | 1 |
Data from ChEMBL 36 via Core Engine