Compound Detail
CHEMBL1080271
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)CCNC(=O)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL1080271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDGJXOSRDOUWFQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
5.14
ALogP
6
HBA
3
HBD
95.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.11 | 4.11 | 77220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 3840.0 | nM | 5.42 | Inhibition of HER2 in human SKBR3 cells by HTRF assay | 19815412 |
| Epidermal growth factor receptor | IC50 | = | 77220.0 | nM | 4.11 | Inhibition of EGFR in human A431 cells by HTRF assay | 19815412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19815412 | 10.1016/j.bmcl.2009.09.038 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 19815412 | 10.1016/j.bmcl.2009.09.038 | Epidermal growth factor receptor | 2 |
Data from ChEMBL 36 via Core Engine