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Compound Detail

CHEMBL5080669

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COc1cccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080669
Phase Preclinical
Structure Type MOL
InChI Key BXYYOHHPUJWRFS-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.00
ALogP
6
HBA
3
HBD
100.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O4S
MW 377.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

IC50 12 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.48 6.48 330.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.36 6.36 440.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.23 6.23 590.0 1
HCT-116
CHEMBL394
 IC50 6.03 6.03 930.0 1
Unchecked
CHEMBL612545
 IC50 5.89 5.85 1300.0 2
MCF7
CHEMBL387
 IC50 5.72 5.72 1900.0 1
B16-F10
CHEMBL612656
 IC50 5.45 5.45 3520.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.41 5.41 3930.0 1
A549
CHEMBL392
 IC50 5.22 5.22 6030.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.03 5.03 9270.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.82 4.82 15230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 330.0 nM 6.48 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 35043615
Histone deacetylase IC50 = 440.0 nM 6.36 Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... 35043615
Histone deacetylase 6 IC50 = 590.0 nM 6.23 Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculov... 35043615
HCT-116 IC50 = 930.0 nM 6.03 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35043615
Unchecked IC50 = 1300.0 nM 5.89 Antiproliferative activity against human YCC-11 cells assessed as cell growth in... 35043615
Unchecked IC50 = 1560.0 nM 5.81 Antiproliferative activity against human YCC3/7 cells assessed as cell growth in... 35043615
MCF7 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35043615
B16-F10 IC50 = 3520.0 nM 5.45 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 35043615
Histone deacetylase 1 IC50 = 3930.0 nM 5.41 Inhibition of recombinant human HDAC1 expressed in baculovirus expression system... 35043615
A549 IC50 = 6030.0 nM 5.22 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 35043615
Histone deacetylase 3 IC50 = 9270.0 nM 5.03 Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... 35043615
Histone deacetylase 8 IC50 = 15230.0 nM 4.82 Inhibition of full length recombinant human C-terminal His tagged HDAC8 expresse... 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