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Compound Detail

CHEMBL5396272

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CCCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396272
Phase Preclinical
Structure Type MOL
InChI Key PLCKODQZFIIWRW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
5.58
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24Cl2N2O4S
MW 471.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 250.0 nM 6.6 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