Compound Detail
CHEMBL1082012
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Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
Basic Information
| ChEMBL ID | CHEMBL1082012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXWHKOZXCRDBND-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.0
MW (Da)
4.36
ALogP
7
HBA
3
HBD
98.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.59 | 6.59 | 257.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.07 | 6.07 | 843.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 257.0 | nM | 6.59 | Inhibition of EGFR in human A431 cells by HTRF assay | 19815412 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 843.0 | nM | 6.07 | Inhibition of HER2 in human SKBR3 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