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Compound Detail

CHEMBL260653

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NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260653
Phase Preclinical
Structure Type MOL
InChI Key VYBKJKUFXIAVJM-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
1.42
ALogP
8
HBA
5
HBD
147.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31N7O3
MW 417.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 7.29
Ki 2 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 Ki 8.18 8.18 6.6 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 Ki 7.64 7.64 23.1 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.29 7.29 50.8 1
Histone deacetylase
CHEMBL2093865
 IC50 7.24 7.24 58.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.86 6.86 137.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 Ki = 6.6 nM 8.18 Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbam... 18430569
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Ki = 23.1 nM 7.64 Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbam... 18430569
Histone deacetylase 6 IC50 = 50.8 nM 7.29 Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbam... 18430569
Histone deacetylase IC50 = 58.0 nM 7.24 Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbam... 18430569
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 137.0 nM 6.86 Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbam... 18430569

Literature References

PubMed DOI Target Context # Activities
18430569 10.1016/j.bmcl.2008.04.007 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 2
18430569 10.1016/j.bmcl.2008.04.007 Histone deacetylase 6 2
18430569 10.1016/j.bmcl.2008.04.007 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine