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Compound Detail

CHEMBL4473451

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O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473451
Phase Preclinical
Structure Type MOL
InChI Key PXJSYQWAMWAEEN-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.62
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O3S
MW 364.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

IC50 7 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.69 7.4 20.5 2
Histone deacetylase
CHEMBL2093865
 IC50 5.56 5.56 2760.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.29 5.29 5150.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.18 5.18 6620.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.17 5.17 6810.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.56 4.56 27570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 20.5 nM 7.69 Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculov... 33845233
Histone deacetylase 6 IC50 = 77.0 nM 7.11 Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculov... 30645113
Histone deacetylase IC50 = 2760.0 nM 5.56 Inhibition of HDAC in human HeLa nuclear extracts using Boc-Lys (acetyl)-AMC as ... 33845233
Histone deacetylase 7 IC50 = 5150.0 nM 5.29 Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed ... 33845233
Histone deacetylase 4 IC50 = 6620.0 nM 5.18 Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 t... 33845233
Histone deacetylase 1 IC50 = 6810.0 nM 5.17 Inhibition of recombinant C-terminal His/FLAG-tagged human HDAC1 expressed in ba... 30645113
Histone deacetylase 9 IC50 = 27570.0 nM 4.56 Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed... 33845233

Literature References

PubMed DOI Target Context # Activities
30645113 10.1021/acs.jmedchem.8b01090 Histone deacetylase 1 1
30645113 10.1021/acs.jmedchem.8b01090 Histone deacetylase 6 1
30645113 10.1021/acs.jmedchem.8b01090 Unchecked 1
30645113 10.1021/acs.jmedchem.8b01090 ADMET 1
33845233 10.1016/j.ejmech.2021.113419 Histone deacetylase 1
33845233 10.1016/j.ejmech.2021.113419 Histone deacetylase 4 1
33845233 10.1016/j.ejmech.2021.113419 Histone deacetylase 7 1
33845233 10.1016/j.ejmech.2021.113419 Histone deacetylase 9 1
33845233 10.1016/j.ejmech.2021.113419 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine