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Compound Detail

CHEMBL3609559

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CC1(C)OC2=C(CC1SCc1ccccc1)C(=O)C(=O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609559
Phase Preclinical
Structure Type MOL
InChI Key RJMWHRTZXBLHNQ-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.66
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O3S
MW 364.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.81

Activity Summary

IC50 14 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.76 5.76 1750.0 1
OVCAR-3
CHEMBL614213
 IC50 5.65 5.65 2240.0 1
MOLT-4
CHEMBL614177
 IC50 5.64 5.64 2270.0 1
HCT-116
CHEMBL394
 IC50 5.55 5.55 2820.0 1
OVCAR-8
CHEMBL612555
 IC50 5.55 5.55 2820.0 1
PC-3
CHEMBL390
 IC50 5.53 5.53 2930.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.47 5.47 3420.0 1
L929
CHEMBL612267
 IC50 5.46 5.46 3480.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.46 5.46 3450.0 1
PC-3M
CHEMBL4296484
 IC50 5.43 5.43 3750.0 1
MDCK
CHEMBL614068
 IC50 5.43 5.43 3670.0 1
SF-295
CHEMBL614908
 IC50 5.41 5.41 3890.0 1
PBMC
CHEMBL613107
 IC50 5.37 5.37 4250.0 1
V79
CHEMBL614074
 IC50 5.33 5.33 4660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1750.0 nM 5.76 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 26142490
OVCAR-3 IC50 = 2240.0 nM 5.65 Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs ... 26142490
MOLT-4 IC50 = 2270.0 nM 5.64 Cytotoxicity against human MOLT4 cells assessed as cell viability after 72 hrs b... 26142490
HCT-116 IC50 = 2820.0 nM 5.55 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 26142490
OVCAR-8 IC50 = 2820.0 nM 5.55 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 26142490
PC-3 IC50 = 2930.0 nM 5.53 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 26142490
NON-PROTEIN TARGET IC50 = 3420.0 nM 5.47 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 26142490
MDA-MB-435 IC50 = 3450.0 nM 5.46 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 26142490
L929 IC50 = 3480.0 nM 5.46 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 26142490
PC-3M IC50 = 3750.0 nM 5.43 Cytotoxicity against human PC3M cells assessed as cell viability after 72 hrs by... 26142490
MDCK IC50 = 3670.0 nM 5.43 Cytotoxicity against MDCK cells assessed as cell viability after 72 hrs by MTT a... 26142490
SF-295 IC50 = 3890.0 nM 5.41 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 26142490
PBMC IC50 = 4250.0 nM 5.37 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 26142490
V79 IC50 = 4660.0 nM 5.33 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 26142490

Literature References

PubMed DOI Target Context # Activities
26142490 10.1016/j.ejmech.2015.06.044 HL-60 1
26142490 10.1016/j.ejmech.2015.06.044 MOLT-4 1
26142490 10.1016/j.ejmech.2015.06.044 HCT-116 1
26142490 10.1016/j.ejmech.2015.06.044 NON-PROTEIN TARGET 1
26142490 10.1016/j.ejmech.2015.06.044 PC-3 1
26142490 10.1016/j.ejmech.2015.06.044 PC-3M 1
26142490 10.1016/j.ejmech.2015.06.044 OVCAR-3 1
26142490 10.1016/j.ejmech.2015.06.044 OVCAR-8 1
26142490 10.1016/j.ejmech.2015.06.044 SF-295 1
26142490 10.1016/j.ejmech.2015.06.044 MDA-MB-435 1
26142490 10.1016/j.ejmech.2015.06.044 PBMC 1
26142490 10.1016/j.ejmech.2015.06.044 V79 1
26142490 10.1016/j.ejmech.2015.06.044 L929 1
26142490 10.1016/j.ejmech.2015.06.044 MDCK 1

Data from ChEMBL 36 via Core Engine