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Compound Detail

CHEMBL326115

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NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326115
Phase Preclinical
Structure Type MOL
InChI Key FKOYIUYWMSVYKN-IRXDYDNUSA-N
5
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

657.4
MW (Da)
0.86
ALogP
6
HBA
8
HBD
253.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F4N3O11P2
MW 657.40
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.16

Activity Summary

Ki 15 meas. best 8.62
IC50 4 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 8.62 8.62 2.4 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 8.62 8.62 2.4 9
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 7.62 7.596 24.0 5
Receptor-type tyrosine-protein phosphatase alpha
CHEMBL3918
 Ki 7.62 7.62 24.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.0 5.0 10000.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2.4 nM 8.62 Inhibition of PTP1B (unknown origin) 27526040
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibitory activity against protein-tyrosine phosphatase 1B (PTP 1B) was determi... 12877578
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibitory activity against Protein-tyrosine phosphatase 1B 15293983
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of PTP1B expressed in human HepG2 cells 17249650
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of PTP1B 20153651
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of PTP1B 20000419
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of PTP1B 21420867
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of recombinant GST-tagged PTP1B (unknown origin) expressed in Escheri... 28372909
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of PTP1B (unknown origin) 31221555
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2.4 nM 8.62 Inhibition of recombinant PTP1B (1 to 321 residues) (unknown origin) expressed i... 32460492
Receptor-type tyrosine-protein phosphatase alpha Ki = 24.0 nM 7.62 Inhibitory constant against T cell protein tyrosine phosphatase 12877578
Tyrosine-protein phosphatase non-receptor type 2 Ki = 24.0 nM 7.62 Inhibition of TCPTP 20153651
Tyrosine-protein phosphatase non-receptor type 2 Ki = 24.0 nM 7.62 Inhibition of TCPTP (unknown origin) 31221555
Tyrosine-protein phosphatase non-receptor type 2 Ki = 26.0 nM 7.58 Binding affinity to human PTPN2 (1 to 288 residues) using pNPP as substrate asse... 37966047
Tyrosine-protein phosphatase non-receptor type 2 Ki = 26.0 nM 7.58 Inhibition of recombinant human TCPTP catalytic domain (1 to 288 residues) expre... 28372909
Tyrosine-protein phosphatase non-receptor type 2 Ki = 26.0 nM 7.58 Inhibition of TCPTP 20000419
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10000.0 nM 5.0 Inhibition of recombinant His6-fused SHP2 catalytic domain (unknown origin) usin... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10000.0 nM 5.0 Inhibition of human recombinant SHP2 18680359
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 11000.0 nM 4.96 Inhibition of recombinant His6-fused SHP1 catalytic domain (unknown origin) usin... 32460492

Literature References

PubMed DOI Target Context # Activities
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 1 1
37966047 10.1021/acs.jmedchem.3c01348 Tyrosine-protein phosphatase non-receptor type 2 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 11 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 1 1
31221555 10.1016/j.bmcl.2019.06.011 Tyrosine-protein phosphatase non-receptor type 2 1
31221555 10.1016/j.bmcl.2019.06.011 Tyrosine-protein phosphatase non-receptor type 1 1
28372909 10.1016/j.bmcl.2017.03.060 Tyrosine-protein phosphatase non-receptor type 2 1
28372909 10.1016/j.bmcl.2017.03.060 Tyrosine-protein phosphatase non-receptor type 1 1
28372909 10.1016/j.bmcl.2017.03.060 No relevant target 1
28372909 10.1016/j.bmcl.2017.03.060 Tyrosine-protein phosphatase non-receptor type 11 1
27526040 10.1016/j.ejmech.2016.05.060 Tyrosine-protein phosphatase non-receptor type 1 1
12877578 10.1021/jm034088d Tyrosine-protein phosphatase non-receptor type 1 1
20000419 10.1021/jm901090b Tyrosine-protein phosphatase non-receptor type 1 1
20000419 10.1021/jm901090b Tyrosine-protein phosphatase non-receptor type 2 1
20000419 10.1021/jm901090b Unchecked 1
20153651 10.1016/j.bmc.2010.01.055 Tyrosine-protein phosphatase non-receptor type 2 1
20153651 10.1016/j.bmc.2010.01.055 Tyrosine-protein phosphatase non-receptor type 1 1
18680359 10.1021/jm8002526 Tyrosine-protein phosphatase non-receptor type 11 1
17249650 10.1021/jm061146x Tyrosine-protein phosphatase non-receptor type 1 1
15293983 10.1021/jm030629n Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine