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Compound Detail

CHEMBL590043

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Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590043
Phase Preclinical
Structure Type MOL
InChI Key RATFAFAWIWHLMR-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

557.6
MW (Da)
6.20
ALogP
7
HBA
3
HBD
122.3
PSA (Ų)
0.20
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 C33H27N5O4
MW 557.61
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -0.89

Activity Summary

IC50 15 meas. best 5.26
Ki 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 Ki 5.28 5.28 5200.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.26 5.0844 5500.0 9
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.84 4.84 14300.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.8 4.8 15700.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 4.69 4.69 20300.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.6 4.6 25000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.52 4.52 30000.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 4.51 4.51 31100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 Ki = 5200.0 nM 5.28 Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3... 20170098
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5500.0 nM 5.26 Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3... 20170098
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5500.0 nM 5.26 Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3... 20170098
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5500.0 nM 5.26 Inhibition of SHP2 expressed in Escherichia coli BL21 (DE3) cells using pNPP as ... 22133902
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5500.0 nM 5.26 Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichi... 27347692
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5500.0 nM 5.26 Inhibition of SHP2 (unknown origin) 35157464
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 9000.0 nM 5.05 Inhibition of SHP2 K364R mutant expressed in Escherichia coli BL21 (DE3) assesse... 20170098
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10800.0 nM 4.97 Inhibition of SHP2 K364S mutant expressed in Escherichia coli BL21 (DE3) assesse... 20170098
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 12000.0 nM 4.92 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14300.0 nM 4.84 Inhibition of PTP1B expressed in Escherichia coli assessed as inhibition of p-ni... 20170098
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 15700.0 nM 4.8 Inhibition of SHP1 expressed in Escherichia coli assessed as inhibition of p-nit... 20170098
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 20300.0 nM 4.69 Inhibition of FAP1 expressed in Escherichia coli assessed as inhibition of p-nit... 20170098
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 25000.0 nM 4.6 Inhibition of Lyp expressed in Escherichia coli assessed as inhibition of p-nitr... 20170098
Receptor-type tyrosine-protein phosphatase C IC50 = 30000.0 nM 4.52 Inhibition of CD45 expressed in Escherichia coli assessed as inhibition of p-nit... 20170098
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 30000.0 nM 4.52 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Low molecular weight phosphotyrosine protein phosphatase IC50 = 31100.0 nM 4.51 Inhibition of LMWPTP expressed in Escherichia coli assessed as inhibition of p-n... 20170098

Literature References

PubMed DOI Target Context # Activities
20170098 10.1021/jm901645u Tyrosine-protein phosphatase non-receptor type 11 11
25003231 10.1021/jm5006176 NON-PROTEIN TARGET 3
20170098 10.1021/jm901645u NON-PROTEIN TARGET 3
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 11 2
20170098 10.1021/jm901645u Unchecked 2
20170098 10.1021/jm901645u Dual specificity protein phosphatase 3 1
35157464 10.1021/acs.jmedchem.1c02008 Tyrosine-protein phosphatase non-receptor type 11 1
27347692 10.1021/acs.jmedchem.6b00680 Tyrosine-protein phosphatase non-receptor type 11 1
22133902 10.1016/j.bmc.2011.11.004 Tyrosine-protein phosphatase non-receptor type 11 1
20170098 10.1021/jm901645u Low molecular weight phosphotyrosine protein phosphatase 1
20170098 10.1021/jm901645u Dual specificity protein phosphatase CDC14A 1
20170098 10.1021/jm901645u Receptor-type tyrosine-protein phosphatase alpha 1
20170098 10.1021/jm901645u Receptor-type tyrosine-protein phosphatase F 1
20170098 10.1021/jm901645u Receptor-type tyrosine-protein phosphatase C 1
20170098 10.1021/jm901645u Tyrosine-protein phosphatase non-receptor type 13 1
20170098 10.1021/jm901645u Tyrosine-protein phosphatase non-receptor type 22 1
20170098 10.1021/jm901645u Tyrosine-protein phosphatase non-receptor type 7 1
20170098 10.1021/jm901645u Tyrosine-protein phosphatase non-receptor type 1 1
20170098 10.1021/jm901645u Tyrosine-protein phosphatase non-receptor type 6 1

Data from ChEMBL 36 via Core Engine