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Compound Detail

CHEMBL3622375

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Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622375
Phase Preclinical
Structure Type MOL
InChI Key AXAUXMXVFLCQQK-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.99
ALogP
8
HBA
2
HBD
129.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N6O3S
MW 434.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.89

Activity Summary

IC50 5 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 2
Histone deacetylase 3/NCoR1
CHEMBL3038484
 IC50 6.58 6.58 260.0 3

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 in human HeLa nuclear extracts by fluorometric assay 26086931
Histone deacetylase 3/NCoR1 IC50 = 260.0 nM 6.58 Inhibition of human recombinant HDAC3/NCOR1 co-expressed in insect cells by fluo... 28771357
Histone deacetylase 3/NCoR1 IC50 = 260.0 nM 6.58 Inhibition of recombinant human HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues)... 31050421
Histone deacetylase 3/NCoR1 IC50 = 260.0 nM 6.58 Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues)... 30735902
Histone deacetylase 3 IC50 = 260.0 nM 6.58 Inhibition of HDAC3 (unknown origin) 32163814

Literature References

PubMed DOI Target Context # Activities
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 6 1
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 8 1
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 1 1
30735902 10.1016/j.ejmech.2019.01.077 Histone deacetylase 3/NCoR1 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 6 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 4 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 8 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 3/NCoR1 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 1 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 3/NCoR1 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 5 1
28771357 10.1021/acs.jmedchem.7b00115 Unchecked 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 1 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 4 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 8 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 1 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 3 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 8 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine