Compound Detail
CHEMBL490062
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CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)o1
Basic Information
| ChEMBL ID | CHEMBL490062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIWCLOVPIUBQEZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
5.17
ALogP
9
HBA
2
HBD
114.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1.0 | nM | 9.0 | 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