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Compound Detail

CHEMBL1802505

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Nc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802505
Phase Preclinical
Structure Type MOL
InChI Key FHVMSBRFNBQFMB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
1.57
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O4S
MW 333.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 6.77 6.77 170.0 1
MCF7
CHEMBL387
 IC50 6.57 6.57 270.0 1
HT-29
CHEMBL384
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 170.0 nM 6.77 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
MCF7 IC50 = 270.0 nM 6.57 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 21604746
HT-29 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746

Literature References

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

Data from ChEMBL 36 via Core Engine