Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5542449

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ccccc1NC(=O)C1CCC(c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542449
Phase Preclinical
Structure Type MOL
InChI Key OHDIGFSZOUNDHL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.59
ALogP
8
HBA
2
HBD
129.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O3S
MW 438.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 260.0 nM 6.58 Inhibition of HDAC3 (unknown origin) 38101038

Literature References

PubMed DOI Target Context # Activities
38101038 10.1016/j.ejmech.2023.116037 Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine