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Compound Detail

CHEMBL5440201

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CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(F)cc(F)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440201
Phase Preclinical
Structure Type MOL
InChI Key VAWJGJCZGWTKPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.16
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N2O4S
MW 424.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1000.0 nM 6.0 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