Compound Detail
CHEMBL517585
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CCN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
Basic Information
| ChEMBL ID | CHEMBL517585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQGBHQFXDSBPBX-IFMALSPDSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.1
MW (Da)
5.98
ALogP
8
HBA
2
HBD
88.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.05
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 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| BT-474 CHEMBL614529 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| HN5 CHEMBL614828 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| HFF CHEMBL614071 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of ERBb2 by HTRF assay | 19028424 |
| Epidermal growth factor receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibition of EGFR by HTRF assay | 19028424 |
| BT-474 | EC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human BT474 cells overexpressing ERBb2 after ... | 19028424 |
| HN5 | EC50 | = | 240.0 | nM | 6.62 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 19028424 |
| HFF | EC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human HFF cells after 3 days by methylene blu... | 19028424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Epidermal growth factor receptor | 2 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | HN5 | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | BT-474 | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | HFF | 1 |
Data from ChEMBL 36 via Core Engine