Compound Detail
CHEMBL3917105
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O=C(CCCCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5)ncnc4[nH]3)cc2)CC1)NO
Basic Information
| ChEMBL ID | CHEMBL3917105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDOXGAYQHPLSBX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
4.42
ALogP
7
HBA
4
HBD
109.4
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate... | - |
| Epidermal growth factor receptor | IC50 | = | 100.0 | nM | 7.0 | Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expre... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expr... | - |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of N-terminal GST-His6-thrombin cleavage site-fused human VEGFR2 (Asp... | - |
Data from ChEMBL 36 via Core Engine