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Compound Detail

CHEMBL129681

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O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129681
Phase Preclinical
Structure Type MOL
InChI Key HNHFGJRWYYEILT-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
3.38
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H18O8
MW 434.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.13

Activity Summary

IC50 11 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.16 6.16 700.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.57 5.3517 2700.0 6
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.27 5.23 5350.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase C IC50 = 700.0 nM 6.16 Concentration required for 50% Inhibition of activity against Yersinia Protein-t... 12190316
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2700.0 nM 5.57 Concentration required for 50% Inhibition of activity against Protein Tyrosine P... 12190316
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 3890.0 nM 5.41 Inhibition of GST-tagged human PTP 1B 19846303
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 3890.0 nM 5.41 Inhibition of PTP1B by para-nitrophenyl phosphate release assay 23067554
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 5350.0 nM 5.27 Inhibition of TCPTP by pNPP assay 18707891
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5730.0 nM 5.24 Inhibition of PTP1B by pNPP assay 18707891
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5730.0 nM 5.24 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5730.0 nM 5.24 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 6240.0 nM 5.21 Inhibition of GST-tagged human TCPTP 19846303
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 6240.0 nM 5.21 Inhibition of TCPTP by para-nitrophenyl phosphate release assay 23067554

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9529-5 Tyrosine-protein phosphatase non-receptor type 1 2
12190316 10.1021/jm020093q Receptor-type tyrosine-protein phosphatase C 1
12190316 10.1021/jm020093q Tyrosine-protein phosphatase non-receptor type 1 1
12190316 10.1021/jm020093q Receptor-type tyrosine-protein phosphatase F 1
18707891 10.1016/j.bmc.2008.07.080 Tyrosine-protein phosphatase non-receptor type 1 1
18707891 10.1016/j.bmc.2008.07.080 Tyrosine-protein phosphatase non-receptor type 2 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 1 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 2 1
19846303 10.1016/j.bmcl.2009.10.017 Unchecked 1
23067554 10.1016/j.bmcl.2012.09.040 Unchecked 1
23067554 10.1016/j.bmcl.2012.09.040 Tyrosine-protein phosphatase non-receptor type 2 1
23067554 10.1016/j.bmcl.2012.09.040 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine