Compound Detail
CHEMBL4446124
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N#Cc1cnc2ccc(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4446124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCVXPCQHDKWFDB-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.1
MW (Da)
7.70
ALogP
7
HBA
2
HBD
87.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.44 | 6.9475 | 36.0 | 4 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 36.0 | nM | 7.44 | Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit r... | 31023512 |
| Epidermal growth factor receptor | IC50 | = | 50.0 | nM | 7.3 | Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... | - |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 50.0 | nM | 7.3 | Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... | - |
| Epidermal growth factor receptor | IC50 | = | 164.0 | nM | 6.79 | Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reti... | 31023512 |
| Epidermal growth factor receptor | IC50 | = | 550.0 | nM | 6.26 | Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lys... | 31023512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31023512 | 10.1016/j.bmcl.2019.04.029 | Epidermal growth factor receptor | 2 |
| 31023512 | 10.1016/j.bmcl.2019.04.029 | Unchecked | 1 |
| 31023512 | 10.1016/j.bmcl.2019.04.029 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine