Compound Detail
CHEMBL3759096
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Basic Information
| ChEMBL ID | CHEMBL3759096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMWMAHXTIWOHMD-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
3.26
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.96 | 7.8875 | 1.1 | 4 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2710.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 117.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 1.1 | nM | 8.96 | Inhibition of wild type EGFR (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 21.3 | nM | 7.67 | Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 34.3 | nM | 7.46 | Inhibition of EGFR T790M/L858R mutant (unknown origin) | 26639762 |
| Epidermal growth factor receptor | Ki | = | 34.3 | nM | 7.46 | Inhibition of EGFR (unknown origin) | 31188592 |
| Epidermal growth factor receptor | IC50 | = | 3000.0 | nM | 5.52 | 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 | 6 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | Rattus norvegicus | 5 |
| 26639762 | 10.1016/j.bmcl.2015.11.078 | MDCK | 2 |
| 31188592 | 10.1021/acs.jmedchem.8b01732 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine