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Compound Detail

CHEMBL4761013

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O=C(NO)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761013
Phase Preclinical
Structure Type MOL
InChI Key XYLVZKXNIYAIQC-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
2.82
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O5S
MW 408.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 5
CHEMBL2563
 IC50 8.1 8.1 8.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.92 7.92 12.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.42 7.42 38.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.31 7.31 49.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.15 7.15 71.0 1
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.31 5.31 4900.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.28 5.28 5300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 5 IC50 = 8.0 nM 8.1 Inhibition of recombinant human HDAC5 using Ac-LGK(TFA)-AMC as substrate pre-inc... 33570940
Histone deacetylase 7 IC50 = 12.0 nM 7.92 Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-inc... 33570940
Histone deacetylase 9 IC50 = 38.0 nM 7.42 Inhibition of recombinant human HDAC9 using Ac-LGK(TFA)-AMC as substrate preincu... 33570940
Histone deacetylase 4 IC50 = 49.0 nM 7.31 Inhibition of recombinant human HDAC4 using Ac-LGK(TFA)-AMC as substrate pre-inc... 33570940
Histone deacetylase 8 IC50 = 71.0 nM 7.15 Inhibition of recombinant human HDAC8 using Ac-LGK(TFA)-AMC as substrate preincu... 33570940
Unchecked IC50 = 300.0 nM 6.52 Inhibition of Class 2a histone deacetylase in human THP-1 cells using Ac-LGK(TFA... 33570940
Histone deacetylase 1 IC50 = 4900.0 nM 5.31 Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincub... 33570940
Histone deacetylase 6 IC50 = 5300.0 nM 5.28 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate pre-inc... 33570940

Literature References

PubMed DOI Target Context # Activities
33570940 10.1021/acs.jmedchem.0c01967 Macrophage 6
33570940 10.1021/acs.jmedchem.0c01967 Class 1 histone deacetylase 2
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 4 1
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 7 1
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 1 1
33570940 10.1021/acs.jmedchem.0c01967 ADMET 1
33570940 10.1021/acs.jmedchem.0c01967 No relevant target 1
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 5 1
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 6 1
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 8 1
33570940 10.1021/acs.jmedchem.0c01967 Histone deacetylase 9 1
33570940 10.1021/acs.jmedchem.0c01967 Unchecked 1

Data from ChEMBL 36 via Core Engine