Compound Detail
CHEMBL525805
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CCOC(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
Basic Information
| ChEMBL ID | CHEMBL525805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORZGZOQPWHJRAI-TZIWHRDSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
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
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... | 18842405 |
| Epidermal growth factor receptor | IC50 | = | 60.0 | nM | 7.22 | Inhibition of EGFR kinase | 18842405 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of ErbB2 kinase | 18842405 |
| HN5 | IC50 | = | 113.0 | nM | 6.95 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 18842405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18842405 | 10.1016/j.bmcl.2008.09.090 | Epidermal growth factor receptor | 2 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | HN5 | 1 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | BT-474 | 1 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine