Compound Detail
CHEMBL3786647
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C=CC(=O)N1C[C@H](CO)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
Basic Information
| ChEMBL ID | CHEMBL3786647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BATDFQPFLIRBDO-VXGBXAGGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.9
MW (Da)
1.72
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.15
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 15.0 | nM | 7.82 | Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed i... | 26756222 |
| Epidermal growth factor receptor | IC50 | = | 710.0 | nM | 6.15 | Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1... | 26756222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26756222 | 10.1021/acs.jmedchem.5b01633 | Epidermal growth factor receptor | 4 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | ADMET | 2 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | No relevant target | 1 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | Liver microsome | 1 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine