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

CHEMBL235595

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
O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235595
Phase Preclinical
Structure Type MOL
InChI Key BCWFPQLVRPXRGU-HMAPJEAMSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.20
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19NO5S
MW 445.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 IC50 6.4 6.4 400.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.89 5.89 1300.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.8 5.8 1600.0 2
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 5.6 5.425 2500.0 2
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL5397
 IC50 4.82 4.82 15000.0 1
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 4.57 4.57 27000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Inhibition of Yersinia Tyrosine-protein phosphatase yopH 17543532
Receptor-type tyrosine-protein phosphatase beta IC50 = 400.0 nM 6.4 Inhibition of human protein-tyrosine phosphatase beta 17543532
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 1300.0 nM 5.89 Inhibition of human T cell protein-tyrosine phosphatase 17543532
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1600.0 nM 5.8 Inhibition of human protein-tyrosine phosphatase 1B 17543532
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1600.0 nM 5.8 Inhibition of human PTP1B 18579388
Low molecular weight phosphotyrosine protein phosphatase IC50 = 2500.0 nM 5.6 Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1 17543532
Low molecular weight phosphotyrosine protein phosphatase IC50 = 5600.0 nM 5.25 Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2 17543532
Low molecular weight phosphotyrosine protein phosphatase IC50 = 15000.0 nM 4.82 Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine pho... 17543532
Receptor-type tyrosine-protein phosphatase F IC50 = 27000.0 nM 4.57 Inhibition of human leukocyte antigen related protein-tyrosine phosphatase 17543532
Receptor-type tyrosine-protein phosphatase F IC50 = 27000.0 nM 4.57 Inhibition of LAR 18579388

Literature References

PubMed DOI Target Context # Activities
17543532 10.1016/j.bmc.2007.05.027 Low molecular weight phosphotyrosine protein phosphatase 3
17543532 10.1016/j.bmc.2007.05.027 Tyrosine-protein phosphatase non-receptor type 1 1
17543532 10.1016/j.bmc.2007.05.027 Tyrosine-protein phosphatase non-receptor type 2 1
17543532 10.1016/j.bmc.2007.05.027 Receptor-type tyrosine-protein phosphatase F 1
17543532 10.1016/j.bmc.2007.05.027 Receptor-type tyrosine-protein phosphatase beta 1
17543532 10.1016/j.bmc.2007.05.027 Unchecked 1
18579388 10.1016/j.bmc.2008.06.014 Tyrosine-protein phosphatase non-receptor type 1 1
18579388 10.1016/j.bmc.2008.06.014 Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine