Compound Detail
CHEMBL3604939
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CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL3604939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADAREYJDNCHIMX-KPKJPENVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
3.70
ALogP
9
HBA
3
HBD
114.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.16 | 5.59 | 700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pr... | 26275028 |
| Epidermal growth factor receptor | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incu... | 26275028 |
| Epidermal growth factor receptor | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubat... | 26275028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26275028 | 10.1021/acs.jmedchem.5b01082 | Epidermal growth factor receptor | 3 |
| 26275028 | 10.1021/acs.jmedchem.5b01082 | NCI-H661 | 1 |
| 26275028 | 10.1021/acs.jmedchem.5b01082 | NON-PROTEIN TARGET | 1 |
| 26275028 | 10.1021/acs.jmedchem.5b01082 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine