Compound Detail
CHEMBL3972316
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C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1
Basic Information
| ChEMBL ID | CHEMBL3972316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVTYPSOMACQPMD-LJQANCHMSA-N |
4
Targets
6
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
5.36
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.86 | 7.7633 | 1.4 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 380.16 | ng.hr.mL-1 | Mus musculus |
| CL | 83.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 245.0 | mL.min-1.g-1 | Mus musculus |
| CL | 54.0 | mL.min-1.kg-1 | Mus musculus |
| F | 6.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.39 | nM | 8.86 | Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H... | 27433829 |
| Unchecked | IC50 | = | 3.93 | nM | 8.41 | Inhibition of EGFR E746 to A750 deletion mutant phosphorylation in human patient... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 14.84 | nM | 7.83 | Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 c... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 249.6 | nM | 6.6 | Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for ... | 27433829 |
| Cytochrome P450 2C9 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of CYP2C9 (unknown origin) | 27433829 |
| Cytochrome P450 3A4 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of CYP3A4 (unknown origin) | 27433829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27433829 | 10.1021/acs.jmedchem.5b01985 | ADMET | 11 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Unchecked | 4 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Epidermal growth factor receptor | 3 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | No relevant target | 2 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Cytochrome P450 3A4 | 1 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Cytochrome P450 2D6 | 1 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Cytochrome P450 2C9 | 1 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine