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Compound Detail

CHEMBL4540813

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O=P(O)(Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540813
Phase Preclinical
Structure Type MOL
InChI Key RHGDRBPQTMCKHX-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1113.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H44O12P4S4
MW 1113.08

Activity Summary

IC50 5 meas. best 6.42
Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.85 6.85 140.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.42 6.42 380.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.43 5.43 3700.0 1
Tyrosine-protein phosphatase non-receptor type 4
CHEMBL3165
 IC50 5.27 5.27 5400.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 5.23 5.23 5900.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 140.0 nM 6.85 Competitive inhibition of recombinant human PTP1B expressed in Escherichia coli ... 30704811
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 380.0 nM 6.42 Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitr... 30704811
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 3700.0 nM 5.43 Inhibition of recombinant human SHP2 expressed in Escherichia coli using p-nitro... 30704811
Tyrosine-protein phosphatase non-receptor type 4 IC50 = 5400.0 nM 5.27 Inhibition of recombinant human N-terminal GST-tagged MEG1 catalytic domain (637... 30704811
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 5900.0 nM 5.23 Inhibition of recombinant human N-terminal GST-tagged MEG2 catalytic domain (285... 30704811
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 6800.0 nM 5.17 Inhibition of recombinant human N-terminal GST-tagged TCPTP catalytic domain (2 ... 30704811

Literature References

PubMed DOI Target Context # Activities
30704811 10.1016/j.bmcl.2019.01.026 Unchecked 4
30704811 10.1016/j.bmcl.2019.01.026 Tyrosine-protein phosphatase non-receptor type 1 2
30704811 10.1016/j.bmcl.2019.01.026 Tyrosine-protein phosphatase non-receptor type 9 1
30704811 10.1016/j.bmcl.2019.01.026 Tyrosine-protein phosphatase non-receptor type 2 1
30704811 10.1016/j.bmcl.2019.01.026 Tyrosine-protein phosphatase non-receptor type 11 1
30704811 10.1016/j.bmcl.2019.01.026 Tyrosine-protein phosphatase non-receptor type 4 1

Data from ChEMBL 36 via Core Engine