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Compound Detail

CHEMBL5426611

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CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426611
Phase Preclinical
Structure Type MOL
InChI Key CENNMJSZLHSWRT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.90
ALogP
6
HBA
0
HBD
85.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O6S
MW 448.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 6.3 6.3 500.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 500.0 nM 6.3 Antiproliferative activity against human M21 cells assessed as cell growth inhib... 36780426
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells expressing CYP1A1 assessed a... 36780426

Literature References

PubMed DOI Target Context # Activities
36780426 10.1021/acs.jmedchem.2c01268 Unchecked 2
36780426 10.1021/acs.jmedchem.2c01268 MCF7 1
36780426 10.1021/acs.jmedchem.2c01268 HT-29 1
36780426 10.1021/acs.jmedchem.2c01268 M21 1

Data from ChEMBL 36 via Core Engine