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Compound Detail

CHEMBL1802499

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COc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802499
Phase Preclinical
Structure Type MOL
InChI Key WIDDDEJVINLUNN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
84.9
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 C16H16N2O5S
MW 348.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.62 7.62 24.0 1
HT-29
CHEMBL384
 IC50 7.54 7.54 29.0 1
MCF7
CHEMBL387
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 24.0 nM 7.62 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
HT-29 IC50 = 29.0 nM 7.54 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
MCF7 IC50 = 34.0 nM 7.47 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