Compound Detail
CHEMBL3786812
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C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL3786812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODNHDWIIIOWNKM-PBHICJAKSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
2.61
ALogP
8
HBA
2
HBD
110.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.8 | 6.59 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 10.0 | nM | 8.0 | Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed i... | 26756222 |
| Epidermal growth factor receptor | IC50 | = | 16.0 | nM | 7.8 | Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1... | 26756222 |
| Epidermal growth factor receptor | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in hum... | 26756222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26756222 | 10.1021/acs.jmedchem.5b01633 | Epidermal growth factor receptor | 8 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | No relevant target | 1 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | Unchecked | 1 |
| 26756222 | 10.1021/acs.jmedchem.5b01633 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine