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Compound Detail

CHEMBL4435005

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O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435005
Phase Preclinical
Structure Type MOL
InChI Key KHCGDOSZEMWAGW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
1.38
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.58
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 C14H13N3O3
MW 271.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.43 7.095 37.0 2
Histone deacetylase 1
CHEMBL325
 IC50 6.7 6.11 200.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.96 5.96 1090.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.69 5.69 2060.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.96 4.52 11000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 37.0 nM 7.43 Inhibition of recombinant human HDAC6 using RHK-K(Ac) as substrate by homogeneou... 30366254
Histone deacetylase 6 IC50 = 174.0 nM 6.76 Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 1 IC50 = 200.0 nM 6.7 Inhibition of recombinant human HDAC1 using RHK-K(Ac) as substrate by homogeneou... 30366254
Histone deacetylase 8 IC50 = 1090.0 nM 5.96 Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... 36549114
Histone deacetylase 3 IC50 = 2060.0 nM 5.69 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 1 IC50 = 3000.0 nM 5.52 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 4 IC50 = 11000.0 nM 4.96 Inhibition of recombinant human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as subs... 30366254
Histone deacetylase 4 IC50 = 82400.0 nM 4.08 Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifl... 36549114

Literature References

PubMed DOI Target Context # Activities
30366254 10.1016/j.ejmech.2018.10.041 Plasmodium falciparum 2
30366254 10.1016/j.ejmech.2018.10.041 Histone deacetylase 1 1
30366254 10.1016/j.ejmech.2018.10.041 Histone deacetylase 4 1
30366254 10.1016/j.ejmech.2018.10.041 Histone deacetylase 6 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 1 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 3 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 4 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 6 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine