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Compound Detail

CHEMBL4750435

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COc1ccc(-n2cc(-c3ccc4ccc(=O)oc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750435
Phase Preclinical
Structure Type MOL
InChI Key CQHDXEWKDCKMHF-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
6.17
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H20N2O5
MW 488.50
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.37

Activity Summary

IC50 11 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.51 6.555 31.0 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.89 6.89 130.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 6.89 6.89 130.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 6.89 6.89 130.0 1
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform
CHEMBL4703
 IC50 6.7 6.7 200.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.39 6.39 410.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 5.96 5.96 1100.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.89 5.89 1300.0 1
Dual specificity protein phosphatase 22
CHEMBL3924
 IC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 31.0 nM 7.51 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 130.0 nM 6.89 Inhibition of PTPN6 (unknown origin) pre-incubated for 20 mins followed by fluor... 33210922
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 130.0 nM 6.89 Inhibition of PTPN7 (unknown origin) pre-incubated for 20 mins followed by fluor... 33210922
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 130.0 nM 6.89 Inhibition of PTPN12 (unknown origin) pre-incubated for 20 mins followed by fluo... 33210922
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform IC50 = 200.0 nM 6.7 Inhibition of PP2A alpha (unknown origin) pre-incubated for 20 mins followed by ... 33210922
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 410.0 nM 6.39 Inhibition of PTPN1 (unknown origin) pre-incubated for 20 mins followed by fluor... 33210922
Receptor-type tyrosine-protein phosphatase C IC50 = 1100.0 nM 5.96 Inhibition of PTPRC (unknown origin) pre-incubated for 20 mins followed by fluor... 33210922
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 1300.0 nM 5.89 Inhibition of PTPN2 (unknown origin) pre-incubated for 20 mins followed by fluor... 33210922
Dual specificity protein phosphatase 22 IC50 = 2100.0 nM 5.68 Inhibition of DUSP22 (unknown origin) pre-incubated for 20 mins followed by fluo... 33210922
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2500.0 nM 5.6 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of HGF-induced cell scattering in human HPAF-II cells incubated for 1... 33210922

Literature References

PubMed DOI Target Context # Activities
33210922 10.1021/acs.jmedchem.0c01265 Unchecked 17
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 11 2
33210922 10.1021/acs.jmedchem.0c01265 ADMET 2
33210922 10.1021/acs.jmedchem.0c01265 Peptidyl-prolyl cis-trans isomerase B 1
33210922 10.1021/acs.jmedchem.0c01265 Peptidyl-prolyl cis-trans isomerase A 1
33210922 10.1021/acs.jmedchem.0c01265 Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform 1
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 6 1
33210922 10.1021/acs.jmedchem.0c01265 Receptor-type tyrosine-protein phosphatase C 1
33210922 10.1021/acs.jmedchem.0c01265 Dual specificity protein phosphatase 22 1
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 2 1
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 7 1
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 12 1
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 1 1
33210922 10.1021/acs.jmedchem.0c01265 HPAF-II 1
33210922 10.1021/acs.jmedchem.0c01265 HepG2 1
33210922 10.1021/acs.jmedchem.0c01265 HCC1806 1

Data from ChEMBL 36 via Core Engine