Compound Detail
CHEMBL4206312
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C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
Basic Information
| ChEMBL ID | CHEMBL4206312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSLCJCBURXKYPH-HXUWFJFHSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.10
ALogP
9
HBA
2
HBD
94.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.54 | 6.975 | 29.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 29.0 | nM | 7.54 | Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... | 28287730 |
| Epidermal growth factor receptor | Ki | = | 32.0 | nM | 7.5 | Inhibition of EGFR T790M/L858R double mutant (unknown origin) | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 387.0 | nM | 6.41 | Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells ... | 28287730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Epidermal growth factor receptor | 4 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | No relevant target | 2 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine