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Compound Detail

CHEMBL5413000

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COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413000
Phase Preclinical
Structure Type MOL
InChI Key UQAUKCBFWYIVMU-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
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

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 -0.51

Activity Summary

IC50 9 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.56 8.56 2.7 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.67 7.67 21.3 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.43 7.43 37.1 1
Histone deacetylase 1
CHEMBL325
 IC50 7.18 7.18 65.7 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.59 6.59 255.9 1
HepG2
CHEMBL395
 IC50 6.31 6.31 490.0 1
A549
CHEMBL392
 IC50 6.28 6.28 520.0 1
HL-60
CHEMBL383
 IC50 5.94 5.94 1160.0 1
MDA-MB-238
CHEMBL613513
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.73 nM 8.56 Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 2 IC50 = 21.29 nM 7.67 Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 3 IC50 = 37.12 nM 7.43 Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 1 IC50 = 65.7 nM 7.18 Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... 36215854
Histone deacetylase 8 IC50 = 255.89 nM 6.59 Inhibition of human HDAC8 using Boc-Lys (trifluoroacety1)-AMC as substrate pretr... 36215854
HepG2 IC50 = 490.0 nM 6.31 Anticancer activity against human HepG2 cells assessed as cell growth inhibition... 36215854
A549 IC50 = 520.0 nM 6.28 Anticancer activity against human A549 cells assessed as cell growth inhibition ... 36215854
HL-60 IC50 = 1160.0 nM 5.94 Anticancer activity against human HL-60 cells assessed as cell growth inhibition... 36215854
MDA-MB-238 IC50 = 1340.0 nM 5.87 Anticancer activity against human MDA-MB-238 cells assessed as cell growth inhib... 36215854

Literature References

PubMed DOI Target Context # Activities
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 1 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 6 1
36215854 10.1016/j.ejmech.2022.114705 A549 1
36215854 10.1016/j.ejmech.2022.114705 HepG2 1
36215854 10.1016/j.ejmech.2022.114705 MDA-MB-238 1
36215854 10.1016/j.ejmech.2022.114705 HL-60 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 2 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 3 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 4 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 5 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 7 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 8 1
36215854 10.1016/j.ejmech.2022.114705 Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine