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Compound Detail

CHEMBL3609561

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Cc1ccc(SC2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609561
Phase Preclinical
Structure Type MOL
InChI Key VKFXKHDQMRJCPP-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.83
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.72
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 C22H20O3S
MW 364.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.61

Activity Summary

IC50 14 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.64 5.64 2270.0 1
MOLT-4
CHEMBL614177
 IC50 5.46 5.46 3510.0 1
MDCK
CHEMBL614068
 IC50 5.42 5.42 3810.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.36 5.36 4330.0 1
L929
CHEMBL612267
 IC50 5.33 5.33 4690.0 1
PBMC
CHEMBL613107
 IC50 5.29 5.29 5070.0 1
V79
CHEMBL614074
 IC50 5.25 5.25 5670.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.23 5.23 5920.0 1
SF-295
CHEMBL614908
 IC50 5.22 5.22 6030.0 1
OVCAR-8
CHEMBL612555
 IC50 5.17 5.17 6800.0 1
OVCAR-3
CHEMBL614213
 IC50 5.12 5.12 7600.0 1
PC-3
CHEMBL390
 IC50 5.06 5.06 8670.0 1
PC-3M
CHEMBL4296484
 IC50 5.04 5.04 9160.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.99 10310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2270.0 nM 5.64 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 26142490
MOLT-4 IC50 = 3510.0 nM 5.46 Cytotoxicity against human MOLT4 cells assessed as cell viability after 72 hrs b... 26142490
MDCK IC50 = 3810.0 nM 5.42 Cytotoxicity against MDCK cells assessed as cell viability after 72 hrs by MTT a... 26142490
NON-PROTEIN TARGET IC50 = 4330.0 nM 5.36 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 26142490
L929 IC50 = 4690.0 nM 5.33 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 26142490
PBMC IC50 = 5070.0 nM 5.29 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 26142490
V79 IC50 = 5670.0 nM 5.25 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 26142490
MDA-MB-435 IC50 = 5920.0 nM 5.23 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 26142490
SF-295 IC50 = 6030.0 nM 5.22 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 26142490
OVCAR-8 IC50 = 6800.0 nM 5.17 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 26142490
OVCAR-3 IC50 = 7600.0 nM 5.12 Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs ... 26142490
PC-3 IC50 = 8670.0 nM 5.06 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 26142490
PC-3M IC50 = 9160.0 nM 5.04 Cytotoxicity against human PC3M cells assessed as cell viability after 72 hrs by... 26142490
HCT-116 IC50 = 10310.0 nM 4.99 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 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