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Compound Detail

CHEMBL1771376

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COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771376
Phase Preclinical
Structure Type MOL
InChI Key KUTAVMCJCVADGZ-BQYQJAHWSA-N
31
Targets
41
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
2.89
ALogP
7
HBA
1
HBD
97.1
PSA (Ų)
0.69
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 C19H23NO6S
MW 393.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.07

Activity Summary

IC50 41 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.0 9.0 1.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.0 8.5382 1.0 11
Raji
CHEMBL614628
 IC50 8.7 8.7 2.0 1
BT-474
CHEMBL614529
 IC50 8.7 8.7 2.0 1
K562
CHEMBL385
 IC50 8.6 8.6 2.5 1
HCT-15
CHEMBL612263
 IC50 8.52 8.52 3.0 1
OVCAR-3
CHEMBL614213
 IC50 8.52 8.52 3.0 1
Daudi
CHEMBL614281
 IC50 8.52 8.52 3.0 1
NCI-H1975
CHEMBL614348
 IC50 8.52 8.52 3.0 1
AGS
CHEMBL613860
 IC50 8.52 8.52 3.0 1
SK-BR-3
CHEMBL613834
 IC50 8.52 8.52 3.0 1
NCI-H417
CHEMBL613517
 IC50 8.52 8.52 3.0 1
LP-1
CHEMBL2366066
 IC50 8.52 8.52 3.0 1
2008
CHEMBL612818
 IC50 8.52 8.52 3.0 1
T47D
CHEMBL614361
 IC50 8.52 8.52 3.0 1
HCT-116
CHEMBL394
 IC50 8.52 8.52 3.0 1
A549
CHEMBL392
 IC50 8.52 8.52 3.0 1
MIA PaCa-2
CHEMBL614725
 IC50 8.52 8.52 3.0 1
OPM-2
CHEMBL2366353
 IC50 8.52 8.52 3.0 1
U-266
CHEMBL2366315
 IC50 8.52 8.52 3.0 1
DU-145
CHEMBL613508
 IC50 8.4 8.4 4.0 1
NCI-H157
CHEMBL614783
 IC50 8.4 8.4 4.0 1
MOLT-4
CHEMBL614177
 IC50 8.4 8.4 4.0 1
NCI-H187
CHEMBL2366276
 IC50 8.4 8.4 4.0 1
DLD-1
CHEMBL614285
 IC50 8.3 8.3 5.0 1
SW480
CHEMBL612544
 IC50 8.3 8.3 5.0 1
COLO 205
CHEMBL614561
 IC50 8.3 8.3 5.0 1
PC-3
CHEMBL390
 IC50 8.22 8.22 6.0 1
CEM/C2
CHEMBL612406
 IC50 8.0 8.0 10.0 1
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 1
BT-20
CHEMBL613870
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.0 nM 9.0 Cytotoxicity against human RF48 cells after 96 hrs by trypan blue exclusion assa... 21812421
MCF7 IC50 = 1.0 nM 9.0 Cytotoxicity against human MCF7 cells after 96 hrs by trypan blue exclusion assa... 21812421
BT-474 IC50 = 2.0 nM 8.7 Cytotoxicity against human BT474 cells after 96 hrs by trypan blue exclusion ass... 21812421
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RF1 cells after 96 hrs by trypan blue exclusion assay 21812421
Raji IC50 = 2.0 nM 8.7 Cytotoxicity against human Raji cells after 96 hrs by trypan blue exclusion assa... 21812421
K562 IC50 = 2.5 nM 8.6 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 21812421
LP-1 IC50 = 3.0 nM 8.52 Cytotoxicity against human LP-1 cells after 96 hrs by trypan blue exclusion assa... 21812421
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against multidrug-resistant human 2008/17/4 cells assessed as cell ... 21812421
2008 IC50 = 3.0 nM 8.52 Cytotoxicity against human 2008 cells assessed as cell viability after 96 hrs by... 21812421
Daudi IC50 = 3.0 nM 8.52 Cytotoxicity against human Daudi cells after 96 hrs by trypan blue exclusion ass... 21812421
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human RPMI8266 cells after 96 hrs by trypan blue exclusion ... 21812421
OPM-2 IC50 = 3.0 nM 8.52 Cytotoxicity against human OPM2 cells after 96 hrs by trypan blue exclusion assa... 21812421
U-266 IC50 = 3.0 nM 8.52 Cytotoxicity against human U266 cells after 96 hrs by trypan blue exclusion assa... 21812421
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human GRANTA-519 cells after 96 hrs by trypan blue exclusio... 21812421
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human Z138C cells after 96 hrs by trypan blue exclusion ass... 21812421
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human COLO320 cells after 96 hrs by trypan blue exclusion a... 21812421
HCT-116 IC50 = 3.0 nM 8.52 Cytotoxicity against human HCT116 cells after 96 hrs by trypan blue exclusion as... 21812421
AGS IC50 = 3.0 nM 8.52 Cytotoxicity against human AGS cells after 96 hrs by trypan blue exclusion assay 21812421
NCI-H417 IC50 = 3.0 nM 8.52 Cytotoxicity against human NCI-N417 cells after 96 hrs by trypan blue exclusion ... 21812421
NCI-H1975 IC50 = 3.0 nM 8.52 Cytotoxicity against human NCI-H1975 cells after 96 hrs by trypan blue exclusion... 21812421

Literature References

PubMed DOI Target Context # Activities
21812421 10.1021/jm200570p NON-PROTEIN TARGET 21
21812421 10.1021/jm200570p SK-BR-3 1
21812421 10.1021/jm200570p 2008 1
21812421 10.1021/jm200570p BXPC-3 1
21812421 10.1021/jm200570p MIA PaCa-2 1
21812421 10.1021/jm200570p OVCAR-3 1
21812421 10.1021/jm200570p PC-3 1
21812421 10.1021/jm200570p HCC70 1
21812421 10.1021/jm200570p MDA-MB-157 1
21812421 10.1021/jm200570p MDA-MB-231 1
21812421 10.1021/jm200570p BT-474 1
21463944 10.1016/j.bmcl.2011.03.041 NON-PROTEIN TARGET 1
21812421 10.1021/jm200570p MCF7 1
21812421 10.1021/jm200570p T47D 1
21812421 10.1021/jm200570p BT-20 1
21812421 10.1021/jm200570p K562 1
21812421 10.1021/jm200570p DU-145 1
21463944 10.1016/j.bmcl.2011.03.041 MRC5 1
21463944 10.1016/j.bmcl.2011.03.041 MCF7 1
21463944 10.1016/j.bmcl.2011.03.041 T47D 1

Data from ChEMBL 36 via Core Engine