Compound Detail
CHEMBL3951434
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Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
Basic Information
| ChEMBL ID | CHEMBL3951434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJBHMDHRKGITMA-NGANZDCNSA-N |
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.29
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.66 | 7.4867 | 2.2 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.91 | 7.91 | 12.4 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2316.65 | ng.hr.mL-1 | Mus musculus |
| CL | 49.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 233.0 | mL.min-1.g-1 | Mus musculus |
| CL | 57.2 | mL.min-1.kg-1 | Mus musculus |
| F | 40.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.18 | nM | 8.66 | Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H... | 27433829 |
| Unchecked | IC50 | = | 12.45 | nM | 7.91 | Inhibition of EGFR E746 to A750 deletion mutant phosphorylation in human patient... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 45.9 | nM | 7.34 | Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 c... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 351.0 | nM | 6.46 | Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for ... | 27433829 |
| Cytochrome P450 2D6 | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of CYP2D6 (unknown origin) | 27433829 |
| Cytochrome P450 2C9 | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of CYP2C9 (unknown origin) | 27433829 |
| Cytochrome P450 3A4 | IC50 | = | 22200.0 | nM | 4.65 | Inhibition of CYP3A4 (unknown origin) | 27433829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27433829 | 10.1021/acs.jmedchem.5b01985 | ADMET | 5 |
| 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 | Unchecked | 1 |
| 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