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Compound Detail

CHEMBL4089342

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CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089342
Phase Preclinical
Structure Type MOL
InChI Key ZPFBVUCXEAJUMK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
4.26
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.59
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 C19H21BrN2O4S
MW 453.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.07 7.07 85.0 1
HT-29
CHEMBL384
 IC50 4.8 4.8 16000.0 1
M21
CHEMBL614117
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 85.0 nM 7.07 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
M21 IC50 = 35000.0 nM 4.46 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