Compound Detail
CHEMBL518983
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CONC(=O)c1ccc(F)c(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c1
Basic Information
| ChEMBL ID | CHEMBL518983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRZRUVYAWYFFLS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.01
ALogP
10
HBA
3
HBD
153.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of HER2 | 18500794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18500794 | 10.1021/jm7013875 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine