Compound Detail
CHEMBL453376
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CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
Basic Information
| ChEMBL ID | CHEMBL453376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNNXRVSQOABRRP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.1
MW (Da)
6.00
ALogP
9
HBA
2
HBD
106.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HER2 | 18500794 |
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant EGFR | 19170633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18500794 | 10.1021/jm7013875 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19170633 | 10.1021/jm800829v | Epidermal growth factor receptor | 1 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine