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Compound Detail

CHEMBL4064398

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CN1CCN(c2ccc(S(=O)(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064398
Phase Preclinical
Structure Type MOL
InChI Key MKZGLCSELHZBSK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.7
MW (Da)
4.29
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.67
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 C16H13Cl3N2O4S
MW 435.72
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 5.77 5.77 1700.0 1
HT-29
CHEMBL384
 IC50 5.6 5.6 2500.0 1
MCF7
CHEMBL387
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 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