Compound Detail
CHEMBL3939913
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Cc1cccc2nc(NC(=O)c3ccnc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
Basic Information
| ChEMBL ID | CHEMBL3939913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XILZLQGBIXBPPH-WUTDNEBXSA-N |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.68
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.82 | 8.18 | 1.5 | 3 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1500.64 | ng.hr.mL-1 | Mus musculus |
| CL | 71.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 96.0 | mL.min-1.g-1 | Mus musculus |
| CL | 62.5 | mL.min-1.kg-1 | Mus musculus |
| F | 27.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.48 | nM | 8.83 | Inhibition of EGFR E746 to A750 deletion mutant phosphorylation in human patient... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 1.51 | nM | 8.82 | Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 2.65 | nM | 8.58 | Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 c... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 72.0 | nM | 7.14 | Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for ... | 27433829 |
| Cytochrome P450 2D6 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of CYP2D6 (unknown origin) | 27433829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27433829 | 10.1021/acs.jmedchem.5b01985 | ADMET | 7 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | NON-PROTEIN TARGET | 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 | Mus musculus | 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 |
Data from ChEMBL 36 via Core Engine