Compound Detail
CHEMBL4227084
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CN(C)CCOc1ccc(Nc2ncc3nc([S+]([O-])c4ccccc4)n(C4CCOCC4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4227084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACJQJXPYSDZRGZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.03
ALogP
9
HBA
1
HBD
100.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-3 CHEMBL5838 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 7.3 | 7.3 | 50.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-3 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substr... | 29576272 |
| HCC827 | IC50 | = | 50.3 | nM | 7.3 | Antiproliferative activity against human HCC827 cells after 72 hrs by MTT assay | 29576272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29576272 | 10.1016/j.bmc.2018.03.025 | Epidermal growth factor receptor | 3 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | Unchecked | 2 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | Receptor tyrosine-protein kinase erbB-3 | 1 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | A549 | 1 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | NCI-H1975 | 1 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine