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Compound Detail

CHEMBL454668

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O=C(O)c1ccccc1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454668
Phase Preclinical
Structure Type MOL
InChI Key KCPRYVGBEBFLIG-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

664.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18As2O5S4
MW 664.52

Activity Summary

Ki 7 meas. best 7.77
IC50 3 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.77 7.2429 17.0 7
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.9 6.75 125.0 2
Unchecked
CHEMBL612545
 IC50 6.2 6.2 625.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Inhibition of CCPGCC hexapeptide insertion containing TCPTP-187 mutant 18678493
Unchecked Ki = 38.0 nM 7.42 Inhibition of CCPGCC hexapeptide insertion containing PTPH1-816 mutant 18678493
Unchecked Ki = 39.0 nM 7.41 Inhibition of CCPGCC hexapeptide insertion containing PTPalpha-406 mutant 18678493
Unchecked Ki = 46.0 nM 7.34 Inhibition of CCPGCC hexapeptide insertion containing PTP1B-186 mutant 18678493
Unchecked Ki = 53.0 nM 7.28 Inhibition of CCPGCC hexapeptide insertion containing PTP-PEST-204 mutant 18678493
Unchecked Ki = 89.0 nM 7.05 Inhibition of CCPGCC hexapeptide insertion containing HePTP-211 mutant 18678493
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 125.0 nM 6.9 Inhibition of allosterically sensitized mutant form of His6-tagged human HePTP c... 29673715
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 250.0 nM 6.6 Inhibition of allosterically sensitized mutant form of His6-tagged human HePTP c... 29673715
Unchecked Ki = 370.0 nM 6.43 Inhibition of CCPGCC hexapeptide insertion containing FAP1-2364 mutant 18678493
Unchecked IC50 = 625.0 nM 6.2 Inhibition of Lyp CCPGCC mutant expressed in Escherichia coli by electrophoresis 20594861

Literature References

PubMed DOI Target Context # Activities
29673715 10.1016/j.bmc.2018.04.026 Tyrosine-protein phosphatase non-receptor type 7 16
18678493 10.1016/j.bmc.2008.07.053 Unchecked 9
20594861 10.1016/j.bmc.2010.06.022 Tyrosine-protein phosphatase non-receptor type 22 3
29673715 10.1016/j.bmc.2018.04.026 Tyrosine-protein phosphatase non-receptor type 11 3
20594861 10.1016/j.bmc.2010.06.022 Unchecked 2
29673715 10.1016/j.bmc.2018.04.026 Tyrosine-protein phosphatase non-receptor type 13 2
29673715 10.1016/j.bmc.2018.04.026 Tyrosine-protein phosphatase non-receptor type 1 1
29673715 10.1016/j.bmc.2018.04.026 Unchecked 1
29673715 10.1016/j.bmc.2018.04.026 Tyrosine-protein phosphatase non-receptor type 6 1

Data from ChEMBL 36 via Core Engine