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Compound Detail

CHEMBL3114423

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CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1Sc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114423
Phase Preclinical
Structure Type MOL
InChI Key CSKHKZLUBWGDKA-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.29
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.82
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 C20H16O3S
MW 336.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.53

Activity Summary

IC50 11 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.33 6.33 470.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.65 5.57 2250.0 2
HCT-116
CHEMBL394
 IC50 5.48 5.48 3290.0 1
PC-3
CHEMBL390
 IC50 5.21 5.21 6090.0 1
OVCAR-8
CHEMBL612555
 IC50 5.21 5.21 6090.0 1
MX1
CHEMBL613704
 IC50 5.19 5.19 6450.0 1
DU-145
CHEMBL613508
 IC50 5.16 5.16 6980.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7430.0 1
SF-295
CHEMBL614908
 IC50 5.04 5.04 9150.0 1
L929
CHEMBL612267
 IC50 4.86 4.86 13790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 470.0 nM 6.33 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 2250.0 nM 5.65 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 3260.0 nM 5.49 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
HCT-116 IC50 = 3290.0 nM 5.48 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24530030
PC-3 IC50 = 6090.0 nM 5.21 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 24530030
OVCAR-8 IC50 = 6090.0 nM 5.21 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 24530030
MX1 IC50 = 6450.0 nM 5.19 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
DU-145 IC50 = 6980.0 nM 5.16 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 24530030
MCF7 IC50 = 7430.0 nM 5.13 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
SF-295 IC50 = 9150.0 nM 5.04 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030
L929 IC50 = 13790.0 nM 4.86 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 V79 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1

Data from ChEMBL 36 via Core Engine