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Compound Detail

CHEMBL200117

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CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200117
Phase Preclinical
Structure Type MOL
InChI Key KZQWOEXRMPURDP-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
9.38
ALogP
5
HBA
1
HBD
89.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43NO5
MW 569.74
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.28

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 6.92 6.92 120.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.85 6.85 140.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.82 6.82 150.0 1
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit
CHEMBL4438
 IC50 6.66 6.66 220.0 1
Tyrosine-protein phosphatase YopH
CHEMBL4404
 IC50 6.26 6.26 550.0 1
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 6.16 6.16 690.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.88 5.88 1330.0 1
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 5.64 5.64 2270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 2 IC50 = 120.0 nM 6.92 Inhibitory activity against cdc25B phosphatase 16289879
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 140.0 nM 6.85 Inhibitory activity against recombinant human PTP1B 16289879
Receptor-type tyrosine-protein phosphatase C IC50 = 150.0 nM 6.82 Inhibitory activity against CD45 phosphatase 16289879
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit IC50 = 220.0 nM 6.66 Inhibitory activity against Protein phosphatase 1 16289879
Tyrosine-protein phosphatase YopH IC50 = 550.0 nM 6.26 Inhibitory activity against YOP protein tyrosine phosphatase 16289879
Receptor-type tyrosine-protein phosphatase F IC50 = 690.0 nM 6.16 Inhibitory activity against LAR protein tyrosine phosphatase 16289879
M-phase inducer phosphatase 1 IC50 = 1330.0 nM 5.88 Inhibitory activity against cdc25A phosphatase 16289879
M-phase inducer phosphatase 3 IC50 = 2270.0 nM 5.64 Inhibitory activity against cdc25C phosphatase 16289879

Literature References

PubMed DOI Target Context # Activities
16289879 10.1016/j.bmcl.2005.10.062 Tyrosine-protein phosphatase non-receptor type 1 2
16289879 10.1016/j.bmcl.2005.10.062 Tyrosine-protein phosphatase YopH 1
16289879 10.1016/j.bmcl.2005.10.062 Serine/threonine-protein phosphatase PP1-gamma catalytic subunit 1
16289879 10.1016/j.bmcl.2005.10.062 Receptor-type tyrosine-protein phosphatase C 1
16289879 10.1016/j.bmcl.2005.10.062 Receptor-type tyrosine-protein phosphatase F 1
16289879 10.1016/j.bmcl.2005.10.062 M-phase inducer phosphatase 1 1
16289879 10.1016/j.bmcl.2005.10.062 M-phase inducer phosphatase 2 1
16289879 10.1016/j.bmcl.2005.10.062 M-phase inducer phosphatase 3 1

Data from ChEMBL 36 via Core Engine