Compound Detail
CHEMBL206029
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CS(=O)(=O)CCNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL206029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJDFHCUXSFQUTK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
609.1
MW (Da)
4.23
ALogP
8
HBA
3
HBD
135.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of ErbB2 | 16483772 |
| Epidermal growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of EGFR | 16483772 |
| HN5 | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human HN5 cell line | 16483772 |
| BT-474 | IC50 | = | 840.0 | nM | 6.08 | Antiproliferative activity against human BT474 cell line | 16483772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16483772 | 10.1016/j.bmcl.2006.01.111 | Epidermal growth factor receptor | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | HN5 | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | BT-474 | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | HFF | 1 |
Data from ChEMBL 36 via Core Engine