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Compound Detail

CHEMBL4094460

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CCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094460
Phase Preclinical
Structure Type MOL
InChI Key RSFAXERMHJKOCE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.74
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.59
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 C20H24N2O7S
MW 436.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 3 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.19 6.19 640.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
M21
CHEMBL614117
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 640.0 nM 6.19 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
M21 IC50 = 870.0 nM 6.06 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