Compound Detail
CHEMBL3972249
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C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3972249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJTCUAWNUJWJQJ-JOCHJYFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
4.59
ALogP
7
HBA
4
HBD
109.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 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... | - |
| Histone deacetylase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate... | - |
Data from ChEMBL 36 via Core Engine