Compound Detail
CHEMBL475446
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CS(=O)(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL475446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOGNMJNQBLFBPT-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.1
MW (Da)
5.94
ALogP
8
HBA
3
HBD
109.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.95 | 6.66 | 113.0 | 2 |
| BT-474 CHEMBL614529 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of EGFR | 19111461 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 113.0 | nM | 6.95 | Inhibition of ErbB2 | 19111461 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 431.0 | nM | 6.37 | Inhibition of ErbB2 intracellular autophosphorylation of ErbB2 in human BT474 ce... | 19111461 |
| BT-474 | IC50 | = | 630.0 | nM | 6.2 | Antiproliferative activity against human BT474 cells expressing ErbB2 after 72 h... | 19111461 |
| HN5 | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human HN5 cells expressing EGFR after 72 hrs ... | 19111461 |
| HFF | IC50 | = | 3730.0 | nM | 5.43 | Antiproliferative activity against HFF after 72 hrs by CTG assay | 19111461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19111461 | 10.1016/j.bmcl.2008.12.011 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 19111461 | 10.1016/j.bmcl.2008.12.011 | Epidermal growth factor receptor | 1 |
| 19111461 | 10.1016/j.bmcl.2008.12.011 | HN5 | 1 |
| 19111461 | 10.1016/j.bmcl.2008.12.011 | BT-474 | 1 |
| 19111461 | 10.1016/j.bmcl.2008.12.011 | HFF | 1 |
Data from ChEMBL 36 via Core Engine