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Compound Detail

CHEMBL4063880

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

Basic Information

ChEMBL ID CHEMBL4063880
Phase Preclinical
Structure Type MOL
InChI Key BRZMJKKARZWFQB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.51
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O5S
MW 404.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.31 6.31 490.0 1
HT-29
CHEMBL384
 IC50 4.89 4.89 13000.0 1
M21
CHEMBL614117
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 490.0 nM 6.31 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
M21 IC50 = 30000.0 nM 4.52 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