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CHEMBL255342

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O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255342
Phase Preclinical
Structure Type MOL
InChI Key KPFZCKDPBMGECB-WGDLNXRISA-N
88
Targets
483
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
4.64
ALogP
3
HBA
0
HBD
17.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12OS2
MW 272.39
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.15

Activity Summary

IC50 483 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB12
CHEMBL2366285
 IC50 5.88 5.88 1308.8 1
AU565
CHEMBL1075393
 IC50 5.63 5.63 2344.5 1
MCF7
CHEMBL387
 IC50 5.41 5.41 3859.2 1
Calu-6
CHEMBL614535
 IC50 4.97 4.97 10725.6 1
HSC-4
CHEMBL1075469
 IC50 4.93 4.93 11670.3 1
786-0
CHEMBL613102
 IC50 4.9 4.9 12550.3 1
BCPAP
CHEMBL1075394
 IC50 4.87 4.87 13472.7 1
ChaGo-K-1
CHEMBL1075421
 IC50 4.86 4.86 13961.3 1
LB996-RCC
CHEMBL2366110
 IC50 4.8 4.8 15664.3 1
SK-MEL3
CHEMBL614920
 IC50 4.8 4.8 15946.8 1
TE-6
CHEMBL2366144
 IC50 4.76 4.76 17455.5 1
FaDu
CHEMBL612250
 IC50 4.76 4.76 17384.5 1
NCI-H1437
CHEMBL1075513
 IC50 4.73 4.73 18692.2 1
NCI-H1755
CHEMBL1075524
 IC50 4.72 4.72 18836.9 1
HCC1187
CHEMBL2366202
 IC50 4.7 4.7 20170.9 1
T47D
CHEMBL614361
 IC50 4.59 4.59 25513.2 1
CAL-33
CHEMBL1075409
 IC50 4.57 4.57 26669.3 1
COR-L105
CHEMBL1075431
 IC50 4.55 4.55 27860.4 1
A388
CHEMBL2366355
 IC50 4.54 4.54 28522.7 1
LN-405
CHEMBL1075491
 IC50 4.53 4.53 29544.1 1
OCUB-M
CHEMBL2366121
 IC50 4.53 4.53 29372.7 1
GCIY
CHEMBL2366234
 IC50 4.51 4.51 30806.6 1
D-247MG
CHEMBL2366237
 IC50 4.5 4.5 31558.8 1
MC-IXC
CHEMBL1075495
 IC50 4.49 4.49 32250.5 1
NCI-H522
CHEMBL614387
 IC50 4.46 4.46 34558.8 1
KP-N-YN
CHEMBL2366280
 IC50 4.46 4.46 34731.4 1
A 172
CHEMBL614512
 IC50 4.46 4.46 34816.7 1
SBC-5
CHEMBL614896
 IC50 4.45 4.45 35691.0 1
LCLC-97TM1
CHEMBL1075489
 IC50 4.45 4.45 35378.1 1
NCI-H292
CHEMBL614733
 IC50 4.42 4.42 38370.9 1
NB69
CHEMBL1075510
 IC50 4.42 4.42 38251.6 1
MG-63
CHEMBL614347
 IC50 4.41 4.41 39021.1 1
HT-3
CHEMBL1075470
 IC50 4.41 4.41 38597.8 1
NB13
CHEMBL2366225
 IC50 4.41 4.41 38510.7 1
CAPAN-1
CHEMBL614536
 IC50 4.39 4.39 40715.9 1
NCI-H1651
CHEMBL1075519
 IC50 4.38 4.38 41314.0 1
EW-22
CHEMBL2366162
 IC50 4.37 4.37 42603.6 1
no-10
CHEMBL2366071
 IC50 4.37 4.37 43120.7 1
PA-1
CHEMBL614949
 IC50 4.36 4.36 43890.1 1
KOSC-2
CHEMBL1075481
 IC50 4.35 4.35 44353.4 1
NCI-H1623
CHEMBL1075517
 IC50 4.34 4.34 46003.2 1
NCI-H28
CHEMBL1075541
 IC50 4.34 4.34 45877.8 1
KINGS-1
CHEMBL2366229
 IC50 4.33 4.33 46833.6 1
VMRC-RCZ
CHEMBL1075610
 IC50 4.33 4.33 46210.9 1
U2OS
CHEMBL615023
 IC50 4.32 4.32 47981.8 1
SK-N-DZ
CHEMBL1075579
 IC50 4.32 4.32 48163.0 1
KNS-62
CHEMBL2366244
 IC50 4.3 4.3 50177.1 1
MKN-7
CHEMBL614355
 IC50 4.3 4.3 49638.6 1
CAMA-1
CHEMBL1075416
 IC50 4.29 4.29 50951.9 1
T-24
CHEMBL614774
 IC50 4.27 4.27 53755.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB12 IC50 = 1308.79 nM 5.88 SANGER: Inhibition of human NB12 cell growth in a cell viability assay. -
AU565 IC50 = 2344.46 nM 5.63 SANGER: Inhibition of human AU565 cell growth in a cell viability assay. -
MCF7 IC50 = 3859.15 nM 5.41 SANGER: Inhibition of human MCF7 cell growth in a cell viability assay. -
Calu-6 IC50 = 10725.64 nM 4.97 SANGER: Inhibition of human Calu-6 cell growth in a cell viability assay. -
HSC-4 IC50 = 11670.33 nM 4.93 SANGER: Inhibition of human HSC-4 cell growth in a cell viability assay. -
786-0 IC50 = 12550.28 nM 4.9 SANGER: Inhibition of human 786-0 cell growth in a cell viability assay. -
BCPAP IC50 = 13472.67 nM 4.87 SANGER: Inhibition of human BCPAP cell growth in a cell viability assay. -
ChaGo-K-1 IC50 = 13961.34 nM 4.86 SANGER: Inhibition of human ChaGo-K-1 cell growth in a cell viability assay. -
SK-MEL3 IC50 = 15946.81 nM 4.8 SANGER: Inhibition of human SK-MEL-3 cell growth in a cell viability assay. -
LB996-RCC IC50 = 15664.31 nM 4.8 SANGER: Inhibition of human LB996-RCC cell growth in a cell viability assay. -
FaDu IC50 = 17384.53 nM 4.76 SANGER: Inhibition of human FADU cell growth in a cell viability assay. -
TE-6 IC50 = 17455.52 nM 4.76 SANGER: Inhibition of human TE-6 cell growth in a cell viability assay. -
NCI-H1437 IC50 = 18692.18 nM 4.73 SANGER: Inhibition of human NCI-H1437 cell growth in a cell viability assay. -
NCI-H1755 IC50 = 18836.91 nM 4.72 SANGER: Inhibition of human NCI-H1755 cell growth in a cell viability assay. -
HCC1187 IC50 = 20170.86 nM 4.7 SANGER: Inhibition of human HCC1187 cell growth in a cell viability assay. -
T47D IC50 = 25513.2 nM 4.59 SANGER: Inhibition of human T47D cell growth in a cell viability assay. -
CAL-33 IC50 = 26669.32 nM 4.57 SANGER: Inhibition of human CAL-33 cell growth in a cell viability assay. -
COR-L105 IC50 = 27860.36 nM 4.55 SANGER: Inhibition of human COR-L105 cell growth in a cell viability assay. -
A388 IC50 = 28522.66 nM 4.54 SANGER: Inhibition of human A388 cell growth in a cell viability assay. -
LN-405 IC50 = 29544.1 nM 4.53 SANGER: Inhibition of human LN-405 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1201861 Detroit 562 1
- 10.6019/CHEMBL1201861 NCI-H1792 1
- 10.6019/CHEMBL1201861 BXPC-3 1
- 10.6019/CHEMBL1201861 A549 1
- 10.6019/CHEMBL1201861 A498 1
- 10.6019/CHEMBL1201861 EGI-1 1
- 10.6019/CHEMBL1201861 EFO-27 1
- 10.6019/CHEMBL1201861 EFO-21 1
- 10.6019/CHEMBL1201861 EFM-19 1
- 10.6019/CHEMBL1201861 EC-GI-10 1
- 10.6019/CHEMBL1201861 DoTc2-4510 1
18234497 10.1016/j.bmcl.2007.12.068 J774.A1 1
- 10.6019/CHEMBL1201861 ES3 1
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 EPLC-272H 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 DU-145 1
- 10.6019/CHEMBL1201861 DSH1 1
- 10.6019/CHEMBL1201861 Daoy 1

Data from ChEMBL 36 via Core Engine