Compound Detail
CHEMBL1683969
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CCN1CCN(C(=O)/C(F)=C/c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1683969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDUXEFVABXYEDJ-IWIPYMOSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
5.37
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.40
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of HER2 by homogeneous time-resolved fluorescence assay | 21334203 |
| Epidermal growth factor receptor | IC50 | = | 156.0 | nM | 6.81 | Inhibition of EGFR by homogeneous time-resolved fluorescence assay | 21334203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21334203 | 10.1016/j.bmcl.2011.01.119 | Epidermal growth factor receptor | 1 |
| 21334203 | 10.1016/j.bmcl.2011.01.119 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine