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Compound Detail

CHEMBL260920

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O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260920
Phase Preclinical
Structure Type MOL
InChI Key RSPKMGDZBNPGGF-UHFFFAOYSA-N
7
Targets
22
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
6.33
ALogP
7
HBA
3
HBD
130.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H24N4O5
MW 532.56
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.74

Activity Summary

IC50 20 meas. best 5.55
Ki 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.55 5.0636 2800.0 11
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 Ki 5.54 5.005 2900.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.93 4.93 11800.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 4.5 4.5 31800.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.49 4.49 32100.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.44 4.44 36000.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 4.43 4.43 36800.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2800.0 nM 5.55 Inhibition of lymphoid-specific tyrosine phosphatase T36E mutant 18056643
Tyrosine-protein phosphatase non-receptor type 22 Ki = 2900.0 nM 5.54 Competitive inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303... 23713581
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4500.0 nM 5.35 Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP 21190368
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4600.0 nM 5.34 Inhibition of lymphoid-specific tyrosine phosphatase 18056643
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4600.0 nM 5.34 Inhibition of Lyp-mediated pNPP hydrolysis 22133902
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4600.0 nM 5.34 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown o... 23713581
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 8100.0 nM 5.09 Inhibition of lymphoid-specific tyrosine phosphatase C129S mutant 18056643
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 11800.0 nM 4.93 Inhibition of PTP1B 18056643
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 11800.0 nM 4.93 Inhibition of lymphoid-specific tyrosine phosphatase L29A mutant 18056643
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12500.0 nM 4.9 Inhibition of lymphoid-specific tyrosine phosphatase R33A mutant 18056643
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 19000.0 nM 4.72 Inhibition of lymphoid-specific tyrosine phosphatase K138A mutant 18056643
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 21000.0 nM 4.68 Inhibition of lymphoid-specific tyrosine phosphatase S35E mutant 18056643
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 31800.0 nM 4.5 Inhibition of PTP-Meg2 18056643
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 32100.0 nM 4.49 Inhibition of HePTP 18056643
Tyrosine-protein phosphatase non-receptor type 22 Ki = 33870.0 nM 4.47 Inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ... 21341673
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 35000.0 nM 4.46 Inhibition of lymphoid-specific tyrosine phosphatase F28A mutant 18056643
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 36000.0 nM 4.44 Inhibition of SHP2 18056643
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 36800.0 nM 4.43 Inhibition of FAP1 18056643
Unchecked IC50 = 48000.0 nM 4.32 Inhibition of lymphoid-specific tyrosine phosphatase pLyp35 mutant 18056643

Literature References

PubMed DOI Target Context # Activities
18056643 10.1073/pnas.0706233104 Tyrosine-protein phosphatase non-receptor type 22 13
18056643 10.1073/pnas.0706233104 Unchecked 10
23713581 10.1021/jm400248c Unchecked 9
21190368 10.1021/jm101004d Tyrosine-protein phosphatase non-receptor type 22 2
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 22 2
18056643 10.1073/pnas.0706233104 Tyrosine-protein phosphatase non-receptor type 1 1
18056643 10.1073/pnas.0706233104 Tyrosine-protein phosphatase non-receptor type 11 1
18056643 10.1073/pnas.0706233104 Tyrosine-protein phosphatase non-receptor type 7 1
18056643 10.1073/pnas.0706233104 Tyrosine-protein phosphatase non-receptor type 9 1
18056643 10.1073/pnas.0706233104 Tyrosine-protein phosphatase non-receptor type 13 1
18056643 10.1073/pnas.0706233104 Dual specificity protein phosphatase 3 1
18056643 10.1073/pnas.0706233104 Receptor-type tyrosine-protein phosphatase C 1
18056643 10.1073/pnas.0706233104 Receptor-type tyrosine-protein phosphatase F 1
18056643 10.1073/pnas.0706233104 Receptor-type tyrosine-protein phosphatase alpha 1
22133902 10.1016/j.bmc.2011.11.004 Tyrosine-protein phosphatase non-receptor type 22 1
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 22 1

Data from ChEMBL 36 via Core Engine