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Compound Detail

CHEMBL5069541

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COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5069541
Phase Preclinical
Structure Type MOL
InChI Key WLURIJZBBHRHBR-QPJJXVBHSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
2.35
ALogP
7
HBA
2
HBD
89.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O5S
MW 336.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.44

Activity Summary

IC50 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.96 6.96 110.0 1
Jurkat
CHEMBL397
 IC50 6.23 6.23 590.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.96 5.96 1090.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.59 5.59 2560.0 1
HCT-116
CHEMBL394
 IC50 5.49 5.49 3270.0 1
Unchecked
CHEMBL612545
 IC50 5.42 5.255 3770.0 2
MCF7
CHEMBL387
 IC50 5.32 5.32 4780.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.3 5.3 5030.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.21 5.21 6230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 110.0 nM 6.96 Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... 35043615
Jurkat IC50 = 590.0 nM 6.23 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 35043615
Histone deacetylase 6 IC50 = 1090.0 nM 5.96 Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculov... 35043615
Histone deacetylase 8 IC50 = 2560.0 nM 5.59 Inhibition of full length recombinant human C-terminal His tagged HDAC8 expresse... 35043615
HCT-116 IC50 = 3270.0 nM 5.49 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35043615
Unchecked IC50 = 3770.0 nM 5.42 Antiproliferative activity against human YCC-11 cells assessed as cell growth in... 35043615
MCF7 IC50 = 4780.0 nM 5.32 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35043615
Histone deacetylase 1 IC50 = 5030.0 nM 5.3 Inhibition of recombinant human HDAC1 expressed in baculovirus expression system... 35043615
Histone deacetylase 3 IC50 = 6230.0 nM 5.21 Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... 35043615
Unchecked IC50 = 8170.0 nM 5.09 Antiproliferative activity against human YCC3/7 cells assessed as cell growth in... 35043615

Literature References

PubMed DOI Target Context # Activities
35043615 10.1021/acs.jmedchem.1c01863 Unchecked 3
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 2
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 1 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 3 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 6 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 8 1
35043615 10.1021/acs.jmedchem.1c01863 HCT-116 1
35043615 10.1021/acs.jmedchem.1c01863 A549 1
35043615 10.1021/acs.jmedchem.1c01863 MCF7 1
35043615 10.1021/acs.jmedchem.1c01863 Jurkat 1
35043615 10.1021/acs.jmedchem.1c01863 B16-F10 1

Data from ChEMBL 36 via Core Engine