Compound Detail
CHEMBL461869
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CCNC(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
Basic Information
| ChEMBL ID | CHEMBL461869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYINYGZMZPUBOK-FPOVZHCZSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.1
MW (Da)
5.63
ALogP
8
HBA
3
HBD
97.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| BT-474 CHEMBL614529 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.0 | ng.hr.kg/mg/ml | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of ERBb2 by HTRF assay | 19028424 |
| Receptor tyrosine-protein kinase erbB-2 | EC50 | = | 50.0 | nM | 7.3 | Inhibition of ERBb2 by DELFIA assay | 19028424 |
| Epidermal growth factor receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibition of EGFR by HTRF assay | 19028424 |
| BT-474 | EC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human BT474 cells overexpressing ERBb2 after ... | 19028424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Epidermal growth factor receptor | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | BT-474 | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine