Compound Detail
CHEMBL3608431
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C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(CCO)c3n2)C1
Basic Information
| ChEMBL ID | CHEMBL3608431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEUCCQODBSFSNN-IBGZPJMESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
1.19
ALogP
10
HBA
3
HBD
114.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.15 | 6.8625 | 7.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of EGFR L858R mutant in human H3255 cells assessed as inhibition of p... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 31.0 | nM | 7.51 | Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhi... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 387.0 | nM | 6.41 | Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as in... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 4192.0 | nM | 5.38 | Inhibition of wild type EGFR in human A549 cells assessed as inhibition of phosp... | 26191356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191356 | 10.1021/acsmedchemlett.5b00231 | Epidermal growth factor receptor | 5 |
Data from ChEMBL 36 via Core Engine