Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1802508

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802508
Phase Preclinical
Structure Type MOL
InChI Key BXICBWOFSIDVTP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.00
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O6S
MW 378.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.35 7.35 45.0 1
HT-29
CHEMBL384
 IC50 7.17 7.17 67.0 1
MCF7
CHEMBL387
 IC50 7.06 7.06 88.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 45.0 nM 7.35 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
HT-29 IC50 = 67.0 nM 7.17 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
MCF7 IC50 = 88.0 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