Compound Detail
CHEMBL4784916
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O=C(CCCCCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL4784916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQJZFOBZHOGRLS-FSRJSHLRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
5.71
ALogP
11
HBA
3
HBD
141.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.27
IC50 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.87 | 6.87 | 135.2 | 1 |
| Apoptosis regulator BAX CHEMBL5318 | EC50 | 6.27 | 6.27 | 531.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 135.2 | nM | 6.87 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC or Bo... | 33021789 |
| Apoptosis regulator BAX | EC50 | = | 531.7 | nM | 6.27 | Binding affinity to recombinant human full length His-tagged BAX expressed in Es... | 33021789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33021789 | 10.1021/acs.jmedchem.0c01454 | Histone deacetylase | 1 |
| 33021789 | 10.1021/acs.jmedchem.0c01454 | Apoptosis regulator BAX | 1 |
Data from ChEMBL 36 via Core Engine