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Compound Detail

CHEMBL4066609

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CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066609
Phase Preclinical
Structure Type MOL
InChI Key CXTJFSZCVIZJEC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.9
MW (Da)
3.76
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN2O4S
MW 394.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.52

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.82 4.82 15000.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1
M21
CHEMBL614117
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
M21 IC50 = 34000.0 nM 4.47 Antiproliferative activity against human M21 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 M21 1
28535350 10.1021/acs.jmedchem.7b00343 HT-29 1
28535350 10.1021/acs.jmedchem.7b00343 MCF7 1

Data from ChEMBL 36 via Core Engine