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Compound Detail

CHEMBL3426932

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CCOc1ccc(-c2nc(N)sc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426932
Phase Preclinical
Structure Type MOL
InChI Key CRPRTDCUQNTZEK-UHFFFAOYSA-N
9
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.48
ALogP
7
HBA
1
HBD
75.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S
MW 386.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 16 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.08 8.08 8.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 7.3117 10.0 6
SK-OV-3
CHEMBL614925
 IC50 7.85 7.85 14.2 1
HepG2
CHEMBL395
 IC50 7.58 7.13 26.4 2
HUVEC
CHEMBL613979
 IC50 7.4 7.4 40.2 1
A549
CHEMBL392
 IC50 7.37 7.225 43.0 2
MCF7
CHEMBL387
 IC50 7.0 7.0 100.0 1
NCI-H1975
CHEMBL614348
 IC50 6.66 6.66 217.0 1
Unchecked
CHEMBL612545
 IC50 5.63 5.63 2360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 8.4 nM 8.08 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Cytotoxicity against human SKOV3 cells assessed as cell viability after 48 hrs b... 25933592
SK-OV-3 IC50 = 14.2 nM 7.85 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 16.0 nM 7.8 Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 23.0 nM 7.64 Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass... 25937236
HepG2 IC50 = 26.4 nM 7.58 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 25937236
HUVEC IC50 = 40.2 nM 7.4 Antiproliferative activity against HUVEC after 48 hrs by MTT assay 25937236
A549 IC50 = 43.0 nM 7.37 Antiproliferative activity against human taxol-resistant A549 cells after 48 hrs... 25937236
A549 IC50 = 84.0 nM 7.08 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 97.0 nM 7.01 Antiproliferative activity against human HCC827 cells after 48 hrs by MTT assay 25937236
MCF7 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Antiproliferative activity against human doxorubicin-resistant MCF7 cells after ... 25937236
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human H460 cells assessed as cell viability after 48 hrs by... 25933592
HepG2 IC50 = 210.0 nM 6.68 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 25933592
NCI-H1975 IC50 = 217.0 nM 6.66 Antiproliferative activity against human gefitinib-resistant NCI-H1975 cells aft... 25937236
Unchecked IC50 = 2360.0 nM 5.63 Inhibition of pig microtubule polymerization after 30 mins by turbidimetric assa... 25937236

Literature References

PubMed DOI Target Context # Activities
25937236 10.1016/j.bmc.2015.04.055 HCT-116 37
25937236 10.1016/j.bmc.2015.04.055 HepG2 36
25937236 10.1016/j.bmc.2015.04.055 HUVEC 6
25937236 10.1016/j.bmc.2015.04.055 NON-PROTEIN TARGET 4
25937236 10.1016/j.bmc.2015.04.055 Mus musculus 4
25937236 10.1016/j.bmc.2015.04.055 SK-OV-3 3
25937236 10.1016/j.bmc.2015.04.055 A549 3
25933592 10.1016/j.bmcl.2015.04.028 NON-PROTEIN TARGET 2
25937236 10.1016/j.bmc.2015.04.055 MCF7 2
25937236 10.1016/j.bmc.2015.04.055 NCI-H1975 2
25933592 10.1016/j.bmcl.2015.04.028 No relevant target 1
25933592 10.1016/j.bmcl.2015.04.028 HepG2 1
25937236 10.1016/j.bmc.2015.04.055 Tubulin 1
25937236 10.1016/j.bmc.2015.04.055 Unchecked 1

Data from ChEMBL 36 via Core Engine