Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5082644

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1-c1ncc(C(=O)NCCCCCCC(=O)NO)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082644
Phase Preclinical
Structure Type MOL
InChI Key DTPLXGVOTRFBKX-UHFFFAOYSA-N
10
Targets
11
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 -1.06

Activity Summary

IC50 11 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.57 6.57 270.0 1
Jurkat
CHEMBL397
 IC50 6.46 6.46 350.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.19 6.19 650.0 1
HCT-116
CHEMBL394
 IC50 6.04 6.04 910.0 1
MCF7
CHEMBL387
 IC50 5.71 5.71 1930.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.37 2690.0 2
A549
CHEMBL392
 IC50 5.3 5.3 5040.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.29 5.29 5130.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.19 5.19 6490.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.99 4.99 10190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 270.0 nM 6.57 Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... 35043615
Jurkat IC50 = 350.0 nM 6.46 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 35043615
Histone deacetylase 6 IC50 = 650.0 nM 6.19 Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculov... 35043615
HCT-116 IC50 = 910.0 nM 6.04 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35043615
MCF7 IC50 = 1930.0 nM 5.71 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35043615
Unchecked IC50 = 2690.0 nM 5.57 Antiproliferative activity against human YCC-11 cells assessed as cell growth in... 35043615
A549 IC50 = 5040.0 nM 5.3 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 35043615
Histone deacetylase 1 IC50 = 5130.0 nM 5.29 Inhibition of recombinant human HDAC1 expressed in baculovirus expression system... 35043615
Histone deacetylase 3 IC50 = 6490.0 nM 5.19 Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... 35043615
Unchecked IC50 = 6680.0 nM 5.17 Antiproliferative activity against human YCC3/7 cells assessed as cell growth in... 35043615
Histone deacetylase 8 IC50 = 10190.0 nM 4.99 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