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Compound Detail

CHEMBL1802581

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CCc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802581
Phase Preclinical
Structure Type MOL
InChI Key QNGYZJFXHCOXBD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.55
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O4S
MW 346.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.28 7.28 52.0 1
HT-29
CHEMBL384
 IC50 7.21 7.21 61.0 1
MCF7
CHEMBL387
 IC50 7.06 7.06 87.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 52.0 nM 7.28 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
HT-29 IC50 = 61.0 nM 7.21 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
MCF7 IC50 = 87.0 nM 7.06 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 21604746

Literature References

PubMed DOI Target Context # Activities
21604746 10.1021/jm200488a M21 5
21604746 10.1021/jm200488a HT-29 1
21604746 10.1021/jm200488a MCF7 1
21604746 10.1021/jm200488a Unchecked 1

Data from ChEMBL 36 via Core Engine