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

CHEMBL1403981

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)c1sccc1SCc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1403981
Phase Preclinical
Structure Type MOL
InChI Key UCHDVTOVFHVWOS-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
5.05
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.80
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8Cl2O2S2
MW 319.23
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.92

Activity Summary

IC50 4 meas. best 5.6
Ki 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase gamma
CHEMBL4905
 IC50 5.6 5.3567 2500.0 3
Receptor-type tyrosine-protein phosphatase gamma
CHEMBL4905
 Ki 5.6 5.6 2500.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase gamma IC50 = 2500.0 nM 5.6 Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as red... 21882820
Receptor-type tyrosine-protein phosphatase gamma Ki = 2500.0 nM 5.6 Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as red... 21882820
Receptor-type tyrosine-protein phosphatase gamma IC50 = 2600.0 nM 5.58 Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as red... 21882820
Receptor-type tyrosine-protein phosphatase gamma IC50 = 12800.0 nM 4.89 Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as red... 21882820
Receptor-type tyrosine-protein phosphatase C IC50 = 79000.0 nM 4.1 Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reductio... 21882820

Literature References

PubMed DOI Target Context # Activities
21882820 10.1021/jm2003766 Receptor-type tyrosine-protein phosphatase gamma 8
21882820 10.1021/jm2003766 Tyrosine-protein phosphatase non-receptor type 1 1
21882820 10.1021/jm2003766 Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine