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Compound Detail

CHEMBL98669

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COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98669
Phase Preclinical
Structure Type MOL
InChI Key MWBVVOSAOJSWLG-BJMVGYQFSA-N
13
Targets
19
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.02
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O6S
MW 378.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 16 meas. best 7.05
EC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.05 7.05 90.0 4
Unchecked
CHEMBL612545
 IC50 7.05 7.05 89.1 2
HCT-116
CHEMBL394
 EC50 6.7 6.7 200.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
NCI-H446
CHEMBL612440
 IC50 6.4 6.4 400.0 1
MDA-MB-231
CHEMBL400
 IC50 6.16 6.16 700.0 1
DU-145
CHEMBL613508
 IC50 6.12 6.12 750.0 1
SW48
CHEMBL614055
 IC50 6.1 6.1 800.0 1
Histone deacetylase 1
CHEMBL325
 EC50 6.0 6.0 1000.0 1
Histone deacetylase 4
CHEMBL3524
 EC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.82 5.82 1500.0 1
A549
CHEMBL392
 IC50 5.7 5.7 2000.0 1
T-24
CHEMBL614774
 IC50 5.7 5.7 2000.0 1
Fibroblast MRHF cell line
CHEMBL614496
 IC50 5.3 5.3 5000.0 1
HMEC
CHEMBL614734
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 90.0 nM 7.05 Inhibitory concentration against human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 90.0 nM 7.05 In vitro inhibition of partially purified recombinant human Histone deacetylase ... 11597413
Histone deacetylase 1 IC50 = 90.0 nM 7.05 Inhibitory activity on partially purified recombinant human Histone deacetylase ... 12593661
Unchecked IC50 = 90.0 nM 7.05 Inhibition of HDAC 19136179
Unchecked IC50 = 89.13 nM 7.05 Inhibition of HDAC 19136179
Histone deacetylase 1 IC50 = 90.0 nM 7.05 Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... -
HCT-116 EC50 = 200.0 nM 6.7 In vitro antiproliferative activity against human colon cancer HCT 116 cells det... 11597413
HCT-116 IC50 = 200.0 nM 6.7 Inhibitory concentration against colon HCT116 cell line 12593661
NCI-H446 IC50 = 400.0 nM 6.4 Inhibitory concentration against lung H446 cell line 12593661
MDA-MB-231 IC50 = 700.0 nM 6.16 Inhibitory concentration against breast MDA-MB-231 cell line 12593661
DU-145 IC50 = 750.0 nM 6.12 Inhibitory concentration against prostate DU145 cell line 12593661
SW48 IC50 = 800.0 nM 6.1 Inhibitory concentration against colon SW48 cell line 12593661
Histone deacetylase 4 EC50 = 1000.0 nM 6.0 Inhibition of acetylation of histone-4 in human T-24 cancer cells 14613312
Histone deacetylase 1 EC50 = 1000.0 nM 6.0 Concentration of compound required for acetylation of histone-4 in human T24 can... 11597413
MCF7 IC50 = 1500.0 nM 5.82 Inhibitory concentration against breast MCF-7 cell line 12593661
T-24 IC50 = 2000.0 nM 5.7 Inhibitory concentration against bladder T24 cell line 12593661
A549 IC50 = 2000.0 nM 5.7 Inhibitory concentration against lung A549 cell line 12593661
Fibroblast MRHF cell line IC50 = 5000.0 nM 5.3 Inhibitory concentration against normal fibroblast MRHF cell line 12593661
HMEC IC50 = 20000.0 nM 4.7 Inhibitory concentration against normal epithelial HMEC cell line 12593661

Literature References

PubMed DOI Target Context # Activities
11597413 10.1016/s0960-894x(01)00552-2 Mus musculus 3
19136179 10.1016/j.ejmech.2008.12.008 Unchecked 2
11597413 10.1016/s0960-894x(01)00552-2 Histone deacetylase 1 2
12593661 10.1021/jm020377a A549 2
12593661 10.1021/jm020377a SW48 1
12593661 10.1021/jm020377a HMEC 1
12593661 10.1021/jm020377a Fibroblast MRHF cell line 1
12593661 10.1021/jm020377a MCF7 1
12593661 10.1021/jm020377a MDA-MB-231 1
12593661 10.1021/jm020377a DU-145 1
12593661 10.1021/jm020377a NCI-H446 1
14613312 10.1021/jm0303094 Histone deacetylase 1 1
12593661 10.1021/jm020377a HCT-116 1
12593661 10.1021/jm020377a T-24 1
12593661 10.1021/jm020377a Unchecked 1
12593661 10.1021/jm020377a Histone deacetylase 1 1
11597413 10.1016/s0960-894x(01)00552-2 HCT-116 1
14613312 10.1021/jm0303094 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine