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Compound Detail

CHEMBL184041

ERTIPROTAFIB
🧪 Phase II
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🧪 Phase II
Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184041
Name ERTIPROTAFIB
Phase Phase II
Structure Type MOL
InChI Key FONCZICQWCUXEB-RUZDIDTESA-N

Known Names

Ertiprotafib PTP-112
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
2
Known Names

Molecular Properties

559.5
MW (Da)
8.79
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -protafib
USAN Year 2002

Extended Properties

Molecular Formula C31H27BrO3S
MW 559.53
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.10

Activity Summary

IC50 12 meas. best 6.42
Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.42 5.9891 384.0 11
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.4 6.4 400.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.82 5.82 1500.0 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 = 384.0 nM 6.42 Inhibition of recombinant human PTP1B (1 to 299) expressed in Escherichia coli u... 25921264
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 384.0 nM 6.42 Inhibition of PTP1B (unknown origin) 27526040
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 400.0 nM 6.4 Inhibition of IKK-beta after 30 mins 17407812
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 410.0 nM 6.39 Inhibition of PTB1B using pNPP as substrate after 30 mins 22197396
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1400.0 nM 5.85 Inhibition of PTP1B after 10 mins 17368023
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1400.0 nM 5.85 Inhibition of PTP1B 17407812
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1400.0 nM 5.85 Inhibition of PTP1B after 10 mins 17728130
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1400.0 nM 5.85 Inhibition of PTP1B by pNPP hydrolase assay 19269068
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1400.0 nM 5.85 Inhibition of PTP1B 19783142
Tyrosine-protein phosphatase non-receptor type 1 Ki = 1500.0 nM 5.82 Inhibition of PTP1B after 10 mins 17368023
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1600.0 nM 5.8 Inhibition of PTP1B 21420867
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1600.0 nM 5.8 Inhibition of human recombinant PTP1B (1 to 299 residues) expressed in Escherich... 32255628
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1600.0 nM 5.8 Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherich... 34460246

Literature References

PubMed DOI Target Context # Activities
17368023 10.1016/j.bmcl.2007.02.069 Tyrosine-protein phosphatase non-receptor type 1 2
22197396 10.1016/j.bmc.2011.11.035 Peroxisome proliferator-activated receptor alpha 2
22197396 10.1016/j.bmc.2011.11.035 Peroxisome proliferator-activated receptor gamma 2
15293983 10.1021/jm030629n No relevant target 1
17407812 10.1016/j.bmcl.2007.03.001 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
17407812 10.1016/j.bmcl.2007.03.001 Tyrosine-protein phosphatase non-receptor type 1 1
17728130 10.1016/j.bmcl.2007.08.019 Tyrosine-protein phosphatase non-receptor type 1 1
19269068 10.1016/j.ejmech.2009.02.011 Tyrosine-protein phosphatase non-receptor type 1 1
19783142 10.1016/j.bmcl.2009.09.020 Tyrosine-protein phosphatase non-receptor type 1 1
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 1 1
22197396 10.1016/j.bmc.2011.11.035 Mus musculus 1
22197396 10.1016/j.bmc.2011.11.035 Tyrosine-protein phosphatase non-receptor type 1 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 1 1
27526040 10.1016/j.ejmech.2016.05.060 Tyrosine-protein phosphatase non-receptor type 1 1
32255628 10.1021/acs.jnatprod.0c00070 Tyrosine-protein phosphatase non-receptor type 1 1
34460246 10.1021/acs.jnatprod.1c00454 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine