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

CHEMBL2087602

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
C#CC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087602
Phase Preclinical
Structure Type MOL
InChI Key VYDZOJXGXGQPPY-NBFOIZRFSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
1.83
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15NO3S
MW 289.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.57

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAMA-1
CHEMBL1075416
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.39 5.825 410.0 2
MFE-296
CHEMBL1075503
 IC50 6.3 6.3 500.0 1
BT-20
CHEMBL613870
 IC50 5.8 5.8 1600.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4700.0 1
Huh-7
CHEMBL614039
 IC50 5.28 5.28 5300.0 1
T47D
CHEMBL614361
 IC50 5.12 5.12 7620.0 1
HCT-116
CHEMBL394
 IC50 5.04 5.04 9230.0 1
HepG2
CHEMBL395
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAMA-1 IC50 = 10.0 nM 8.0 Cytotoxicity against human CAMA1 cells incubated for 72 hrs by SRB assay 22867707
NON-PROTEIN TARGET IC50 = 410.0 nM 6.39 Cytotoxicity against human MV cells incubated for 72 hrs by SRB assay 22867707
MFE-296 IC50 = 500.0 nM 6.3 Cytotoxicity against human MFE296 cells incubated for 72 hrs by SRB assay 22867707
BT-20 IC50 = 1600.0 nM 5.8 Cytotoxicity against human BT20 cells incubated for 72 hrs by SRB assay 22867707
MCF7 IC50 = 4700.0 nM 5.33 Cytotoxicity against human MCF7 cells incubated for 72 hrs by SRB assay 22867707
Huh-7 IC50 = 5300.0 nM 5.28 Cytotoxicity against human HuH7 cells incubated for 72 hrs by SRB assay 22867707
NON-PROTEIN TARGET IC50 = 5470.0 nM 5.26 Cytotoxicity against human FOCUS cells incubated for 72 hrs by SRB assay 22867707
T47D IC50 = 7620.0 nM 5.12 Cytotoxicity against human T47D cells incubated for 72 hrs by SRB assay 22867707
HCT-116 IC50 = 9230.0 nM 5.04 Cytotoxicity against human HCT116 cells incubated for 72 hrs by SRB assay 22867707
HepG2 IC50 = 10000.0 nM 5.0 Cytotoxicity against human HepG2 cells incubated for 72 hrs by SRB assay 22867707

Literature References

PubMed DOI Target Context # Activities
22867707 10.1016/j.bmc.2012.07.016 Huh-7 9
22867707 10.1016/j.bmc.2012.07.016 HepG2 8
22867707 10.1016/j.bmc.2012.07.016 HCT-116 4
22867707 10.1016/j.bmc.2012.07.016 MCF7 2
22867707 10.1016/j.bmc.2012.07.016 NON-PROTEIN TARGET 2
22867707 10.1016/j.bmc.2012.07.016 CAMA-1 2
22867707 10.1016/j.bmc.2012.07.016 Unchecked 2
22867707 10.1016/j.bmc.2012.07.016 T47D 1
22867707 10.1016/j.bmc.2012.07.016 BT-20 1
22867707 10.1016/j.bmc.2012.07.016 MFE-296 1
22867707 10.1016/j.bmc.2012.07.016 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine