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Compound Detail

CHEMBL3609563

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CCSC1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609563
Phase Preclinical
Structure Type MOL
InChI Key JPXPYTUOLLHURR-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.48
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.78
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 C17H18O3S
MW 302.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.09

Activity Summary

IC50 14 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 5.91 5.91 1220.0 1
HL-60
CHEMBL383
 IC50 5.83 5.83 1480.0 1
HCT-116
CHEMBL394
 IC50 5.8 5.8 1580.0 1
OVCAR-8
CHEMBL612555
 IC50 5.8 5.8 1580.0 1
OVCAR-3
CHEMBL614213
 IC50 5.74 5.74 1810.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.73 5.73 1850.0 1
SF-295
CHEMBL614908
 IC50 5.73 5.73 1880.0 1
L929
CHEMBL612267
 IC50 5.72 5.72 1910.0 1
V79
CHEMBL614074
 IC50 5.66 5.66 2210.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.63 5.63 2340.0 1
PC-3
CHEMBL390
 IC50 5.62 5.62 2380.0 1
MDCK
CHEMBL614068
 IC50 5.58 5.58 2640.0 1
PC-3M
CHEMBL4296484
 IC50 5.55 5.55 2810.0 1
PBMC
CHEMBL613107
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 1220.0 nM 5.91 Cytotoxicity against human MOLT4 cells assessed as cell viability after 72 hrs b... 26142490
HL-60 IC50 = 1480.0 nM 5.83 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 26142490
HCT-116 IC50 = 1580.0 nM 5.8 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 26142490
OVCAR-8 IC50 = 1580.0 nM 5.8 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 26142490
OVCAR-3 IC50 = 1810.0 nM 5.74 Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs ... 26142490
NON-PROTEIN TARGET IC50 = 1850.0 nM 5.73 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 26142490
SF-295 IC50 = 1880.0 nM 5.73 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 26142490
L929 IC50 = 1910.0 nM 5.72 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 26142490
V79 IC50 = 2210.0 nM 5.66 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 26142490
MDA-MB-435 IC50 = 2340.0 nM 5.63 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 26142490
PC-3 IC50 = 2380.0 nM 5.62 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 26142490
MDCK IC50 = 2640.0 nM 5.58 Cytotoxicity against MDCK cells assessed as cell viability after 72 hrs by MTT a... 26142490
PC-3M IC50 = 2810.0 nM 5.55 Cytotoxicity against human PC3M cells assessed as cell viability after 72 hrs by... 26142490
PBMC IC50 = 3400.0 nM 5.47 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 26142490

Literature References

PubMed DOI Target Context # Activities
26142490 10.1016/j.ejmech.2015.06.044 ADMET 28
26142490 10.1016/j.ejmech.2015.06.044 OVCAR-3 3
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-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