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Compound Detail

CHEMBL387924

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O=C(CCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387924
Phase Preclinical
Structure Type MOL
InChI Key LJFNWCGSOPRFNA-UHFFFAOYSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.50
ALogP
7
HBA
3
HBD
134.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N4O5S
MW 392.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.61

Activity Summary

IC50 17 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.43 8.43 3.7 1
Histone deacetylase 1
CHEMBL325
 IC50 8.07 8.07 8.5 1
Plasmodium falciparum
CHEMBL364
 IC50 8.0 7.775 10.0 4
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.96 7.96 11.1 1
Histone deacetylase
CHEMBL2093865
 IC50 7.66 7.66 22.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.1914 100.0 7
Histone deacetylase 2
CHEMBL1937
 IC50 6.95 6.95 113.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.39 5.39 4090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 3.7 nM 8.43 Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 1 IC50 = 8.5 nM 8.07 Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... 17539623
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antiparasitic activity against chloroquine-resistant/verapamil-insensitive Plasm... -
Polyamine deacetylase HDAC10 IC50 = 11.1 nM 7.96 Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... 17539623
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod... -
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod... -
Histone deacetylase IC50 = 22.0 nM 7.66 Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate -
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antiproliferative activity against human SQ20B cells -
Histone deacetylase 2 IC50 = 113.0 nM 6.95 Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... 17539623
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Antiproliferative activity against human DU145 cells -
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Antiproliferative activity against human SCC35 cells -
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against human PC3 cells -
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against human HeLa cells -
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Antiproliferative activity against human MCF7 cells -
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Antiproliferative activity against human MCF7/ADR cells -
Histone deacetylase 8 IC50 = 4090.0 nM 5.39 Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... 17539623

Literature References

PubMed DOI Target Context # Activities
17539623 10.1021/jm070178x Histone deacetylase 1 1
17539623 10.1021/jm070178x Histone deacetylase 2 1
17539623 10.1021/jm070178x Histone deacetylase 8 1
17539623 10.1021/jm070178x Polyamine deacetylase HDAC10 1
17539623 10.1021/jm070178x Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine