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Compound Detail

CHEMBL4068130

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CN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068130
Phase Preclinical
Structure Type MOL
InChI Key LUCLWAZAZUBYNM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
2.93
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15IN2O4S
MW 458.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 6.4 6.4 400.0 1
MCF7
CHEMBL387
 IC50 6.25 6.25 560.0 1
HT-29
CHEMBL384
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 400.0 nM 6.4 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 560.0 nM 6.25 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 590.0 nM 6.23 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350

Literature References

PubMed DOI Target Context # Activities
28535350 10.1021/acs.jmedchem.7b00343 Unchecked 2
28535350 10.1021/acs.jmedchem.7b00343 MCF7 1
28535350 10.1021/acs.jmedchem.7b00343 M21 1
28535350 10.1021/acs.jmedchem.7b00343 HT-29 1

Data from ChEMBL 36 via Core Engine