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Compound Detail

CHEMBL3609562

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CC1(C)OC2=C(CC1Sc1cccc(Cl)c1)C(=O)C(=O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609562
Phase Preclinical
Structure Type MOL
InChI Key VDJREMNYXGITNM-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
5.18
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.67
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClO3S
MW 384.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.49

Activity Summary

IC50 14 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-295
CHEMBL614908
 IC50 5.96 5.96 1110.0 1
HL-60
CHEMBL383
 IC50 5.91 5.91 1220.0 1
PC-3
CHEMBL390
 IC50 5.88 5.88 1320.0 1
HCT-116
CHEMBL394
 IC50 5.83 5.83 1480.0 1
OVCAR-3
CHEMBL614213
 IC50 5.79 5.79 1630.0 1
MDCK
CHEMBL614068
 IC50 5.73 5.73 1870.0 1
MOLT-4
CHEMBL614177
 IC50 5.72 5.72 1890.0 1
PC-3M
CHEMBL4296484
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.69 5.69 2050.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.68 5.68 2070.0 1
OVCAR-8
CHEMBL612555
 IC50 5.65 5.65 2230.0 1
V79
CHEMBL614074
 IC50 5.59 5.59 2540.0 1
L929
CHEMBL612267
 IC50 5.53 5.53 2960.0 1
PBMC
CHEMBL613107
 IC50 5.41 5.41 3940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-295 IC50 = 1110.0 nM 5.96 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 26142490
HL-60 IC50 = 1220.0 nM 5.91 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 26142490
PC-3 IC50 = 1320.0 nM 5.88 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 26142490
HCT-116 IC50 = 1480.0 nM 5.83 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 26142490
OVCAR-3 IC50 = 1630.0 nM 5.79 Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs ... 26142490
MDCK IC50 = 1870.0 nM 5.73 Cytotoxicity against MDCK cells assessed as cell viability after 72 hrs by MTT a... 26142490
MOLT-4 IC50 = 1890.0 nM 5.72 Cytotoxicity against human MOLT4 cells assessed as cell viability after 72 hrs b... 26142490
PC-3M IC50 = 2000.0 nM 5.7 Cytotoxicity against human PC3M cells assessed as cell viability after 72 hrs by... 26142490
NON-PROTEIN TARGET IC50 = 2050.0 nM 5.69 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 26142490
MDA-MB-435 IC50 = 2070.0 nM 5.68 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 26142490
OVCAR-8 IC50 = 2230.0 nM 5.65 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 26142490
V79 IC50 = 2540.0 nM 5.59 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 26142490
L929 IC50 = 2960.0 nM 5.53 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 26142490
PBMC IC50 = 3940.0 nM 5.41 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