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Compound Detail

CHEMBL2397162

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COc1ccccc1COc1ccccc1/C=C/C=C1\SC(=S)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397162
Phase Preclinical
Structure Type MOL
InChI Key ZFMNOKIPXJKJCB-YKYHQJSKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
4.32
ALogP
5
HBA
1
HBD
47.6
PSA (Ų)
0.59
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 C20H17NO3S2
MW 383.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein tyrosine phosphatase type IVA 3
CHEMBL4162
 IC50 6.1 6.1 800.0 1
DLD-1
CHEMBL614285
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein tyrosine phosphatase type IVA 3 IC50 = 800.0 nM 6.1 Inhibition of human His6-tagged full length PRL3 assessed as inhibition of DiFMU... 23726031
DLD-1 IC50 = 5000.0 nM 5.3 Antimigratory activity against human DLD1 cells overexpressing PRL3 by crystal v... 23726031

Literature References

PubMed DOI Target Context # Activities
23726031 10.1016/j.bmcl.2013.04.092 DLD-1 10
23726031 10.1016/j.bmcl.2013.04.092 Protein tyrosine phosphatase type IVA 3 6
23726031 10.1016/j.bmcl.2013.04.092 Unchecked 2
23726031 10.1016/j.bmcl.2013.04.092 Dual specificity protein phosphatase 3 1
23726031 10.1016/j.bmcl.2013.04.092 Tyrosine-protein phosphatase non-receptor type 2 1
23726031 10.1016/j.bmcl.2013.04.092 Tyrosine-protein phosphatase non-receptor type 11 1
23726031 10.1016/j.bmcl.2013.04.092 Tyrosine-protein phosphatase non-receptor type 1 1
23726031 10.1016/j.bmcl.2013.04.092 Dual specificity protein phosphatase 10 1
23726031 10.1016/j.bmcl.2013.04.092 Low molecular weight phosphotyrosine protein phosphatase 1
23726031 10.1016/j.bmcl.2013.04.092 Dual specificity protein phosphatase 22 1
23726031 10.1016/j.bmcl.2013.04.092 Receptor-type tyrosine-protein phosphatase C 1
23726031 10.1016/j.bmcl.2013.04.092 ASPC1 1
23726031 10.1016/j.bmcl.2013.04.092 MIA PaCa-2 1
23726031 10.1016/j.bmcl.2013.04.092 NON-PROTEIN TARGET 1
23726031 10.1016/j.bmcl.2013.04.092 MDA-MB-231 1
23726031 10.1016/j.bmcl.2013.04.092 DU-145 1

Data from ChEMBL 36 via Core Engine