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Compound Detail

CHEMBL4217234

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COc1ccc(-c2c(I)c(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217234
Phase Preclinical
Structure Type MOL
InChI Key CVIIPCWVLAOTIR-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

607.4
MW (Da)
4.54
ALogP
8
HBA
0
HBD
93.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22INO7S
MW 607.42
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.42

Activity Summary

EC50 5 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UoC-B1
CHEMBL4513133
 EC50 5.59 5.59 2546.2 1
SEM
CHEMBL4296493
 EC50 5.26 5.26 5515.8 1
KOPN-8
CHEMBL4296456
 EC50 5.07 5.07 8576.0 1
SUP-B15
CHEMBL4296498
 EC50 4.91 4.91 12290.0 1
THLE-2
CHEMBL4296500
 EC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UoC-B1 EC50 = 2546.2 nM 5.59 Antiproliferative activity against human UOCB1 cells after 72 hrs by CelTiter-Gl... 29407975
SEM EC50 = 5515.8 nM 5.26 Antiproliferative activity against human SEM cells after 72 hrs by CelTiter-Glo ... 29407975
KOPN-8 EC50 = 8576.0 nM 5.07 Antiproliferative activity against human KOPN8 cells after 72 hrs by CelTiter-Gl... 29407975
SUP-B15 EC50 = 12290.0 nM 4.91 Antiproliferative activity against human SUP-B15 cells after 72 hrs by CelTiter-... 29407975
THLE-2 EC50 = 57000.0 nM 4.24 Antiproliferative activity against human THLE2 cells after 72 hrs by CelTiter-Gl... 29407975

Literature References

PubMed DOI Target Context # Activities
29407975 10.1016/j.ejmech.2018.01.004 KOPN-8 38
29407975 10.1016/j.ejmech.2018.01.004 Retinoblastoma-associated protein 13
29407975 10.1016/j.ejmech.2018.01.004 Unchecked 13
29407975 10.1016/j.ejmech.2018.01.004 SUP-B15 5
29407975 10.1016/j.ejmech.2018.01.004 MDA-MB-231 3
29407975 10.1016/j.ejmech.2018.01.004 MCF7 2
29407975 10.1016/j.ejmech.2018.01.004 No relevant target 2
29407975 10.1016/j.ejmech.2018.01.004 SEM 1
29407975 10.1016/j.ejmech.2018.01.004 UoC-B1 1
29407975 10.1016/j.ejmech.2018.01.004 HepG2 1
29407975 10.1016/j.ejmech.2018.01.004 BJ 1
29407975 10.1016/j.ejmech.2018.01.004 THLE-2 1

Data from ChEMBL 36 via Core Engine