Compound Detail
CHEMBL474431
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CS(=O)(=O)CCNCc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cs1
Basic Information
| ChEMBL ID | CHEMBL474431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAKHTNLGXMUAQG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
603.2
MW (Da)
6.67
ALogP
9
HBA
2
HBD
93.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of EGFR | 19111461 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of ErbB2 | 19111461 |
| HN5 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human HN5 cells expressing EGFR by MEB assay | 19111461 |
| BT-474 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human BT474 cells expressing ErbB2 by MEB ass... | 19111461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 19111461 | 10.1016/j.bmcl.2008.12.011 | Epidermal growth factor receptor | 1 |
| 19111461 | 10.1016/j.bmcl.2008.12.011 | Receptor tyrosine-protein kinase erbB-2 | 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 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
Data from ChEMBL 36 via Core Engine