Compound Detail
CHEMBL450396
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O=C(O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL450396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKOJMDRKLJSOJR-JTHBVZDNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.1
MW (Da)
5.36
ALogP
9
HBA
2
HBD
97.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.92
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| BT-474 CHEMBL614529 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibition of EGFR by HTRF assay | 19028424 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of ERBb2 by HTRF assay | 19028424 |
| BT-474 | EC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human BT474 cells overexpressing ERBb2 after ... | 19028424 |
| Receptor tyrosine-protein kinase erbB-2 | EC50 | = | 120.0 | nM | 6.92 | Inhibition of ERBb2 by DELFIA assay | 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 |
Data from ChEMBL 36 via Core Engine