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Compound Detail

CHEMBL5086667

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CCC(C)N1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086667
Phase Preclinical
Structure Type MOL
InChI Key WKCXOIMKALRMHH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
3.52
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O7S
MW 464.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
HT-29
CHEMBL384
 IC50 4.7 4.7 20000.0 1
M21
CHEMBL614117
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
HT-29 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998
M21 IC50 = 25200.0 nM 4.6 Antiproliferative activity against human M21 cells assessed as inhibition of cel... 34839998

Literature References

PubMed DOI Target Context # Activities
34839998 10.1016/j.ejmech.2021.114003 Unchecked 2
34839998 10.1016/j.ejmech.2021.114003 HT-29 1
34839998 10.1016/j.ejmech.2021.114003 M21 1
34839998 10.1016/j.ejmech.2021.114003 MCF7 1
34839998 10.1016/j.ejmech.2021.114003 Cytochrome P450 1A1 1

Data from ChEMBL 36 via Core Engine