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Compound Detail

CHEMBL148968

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COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148968
Phase Preclinical
Structure Type MOL
InChI Key VHQPTGPWNAFGFE-NTEUORMPSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.74
ALogP
6
HBA
3
HBD
119.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O5S
MW 453.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 13 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 5.64 5.56 2300.0 3
NCI-H446
CHEMBL612440
 IC50 5.6 5.6 2500.0 1
DU-145
CHEMBL613508
 IC50 5.6 5.6 2500.0 1
HCT-116
CHEMBL394
 IC50 5.4 5.4 4000.0 2
SW48
CHEMBL614055
 IC50 5.35 5.35 4500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.26 5.26 5500.0 1
T-24
CHEMBL614774
 IC50 5.12 5.12 7500.0 2
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2300.0 nM 5.64 Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... -
NCI-H446 IC50 = 2500.0 nM 5.6 Inhibitory concentration against lung H446 cell line 12593661
DU-145 IC50 = 2500.0 nM 5.6 Inhibitory concentration against prostate DU145 cell line 12593661
Histone deacetylase 1 IC50 = 3000.0 nM 5.52 Inhibitory concentration against human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 3000.0 nM 5.52 Inhibitory activity on partially purified recombinant human Histone deacetylase ... 12593661
HCT-116 IC50 = 4000.0 nM 5.4 Inhibitory concentration against HCT116 cells proliferation 14613312
HCT-116 IC50 = 4000.0 nM 5.4 Inhibitory concentration against colon HCT116 cell line 12593661
SW48 IC50 = 4500.0 nM 5.35 Inhibitory concentration against colon SW48 cell line 12593661
MDA-MB-231 IC50 = 5500.0 nM 5.26 Inhibitory concentration against breast MDA-MB-231 cell line 12593661
T-24 IC50 = 7500.0 nM 5.12 Inhibitory concentration against T24 cells proliferation 14613312
T-24 IC50 = 7500.0 nM 5.12 Inhibitory concentration against bladder T24 cell line 12593661
MCF7 IC50 = 11000.0 nM 4.96 Inhibitory concentration against breast MCF-7 cell line 12593661
A549 IC50 = 12000.0 nM 4.92 Inhibitory concentration against lung A549 cell line 12593661

Literature References

PubMed DOI Target Context # Activities
14613312 10.1021/jm0303094 Histone deacetylase 1 1
14613312 10.1021/jm0303094 Histone deacetylase 4 1
14613312 10.1021/jm0303094 HCT-116 1
14613312 10.1021/jm0303094 T-24 1
12593661 10.1021/jm020377a Histone deacetylase 1 1
12593661 10.1021/jm020377a Unchecked 1
12593661 10.1021/jm020377a T-24 1
12593661 10.1021/jm020377a HCT-116 1
12593661 10.1021/jm020377a SW48 1
12593661 10.1021/jm020377a A549 1
12593661 10.1021/jm020377a NCI-H446 1
12593661 10.1021/jm020377a DU-145 1
12593661 10.1021/jm020377a MDA-MB-231 1
12593661 10.1021/jm020377a MCF7 1
12593661 10.1021/jm020377a Fibroblast MRHF cell line 1
12593661 10.1021/jm020377a HMEC 1

Data from ChEMBL 36 via Core Engine