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Compound Detail

CHEMBL574813

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O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574813
Phase Preclinical
Structure Type MOL
InChI Key FZRDTEBLFOXQQJ-UUASQNMZSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

526.2
MW (Da)
6.39
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10BrF6NO3S
MW 526.25
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 5.3
Ki 4 meas. best 5.68
EC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.06 6.06 870.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.68 5.68 2100.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 Ki 5.66 5.66 2200.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 5.35 5.35 4500.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.3 5.3 5000.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.24 5.24 5800.0 1
Unchecked
CHEMBL612545
 IC50 5.22 4.985 6000.0 2
Unchecked
CHEMBL612545
 Ki 5.11 5.11 7700.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 870.0 nM 6.06 Agonist activity at PPARgamma expressed in HepG2 cells co-expressing PPRE assess... 20850970
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2100.0 nM 5.68 Inhibition of PTP1B 19783142
Tyrosine-protein phosphatase non-receptor type 6 Ki = 2200.0 nM 5.66 Inhibition of SHP1 catalytic domain expressed in Escherichia coli 19783142
Tyrosine-protein phosphatase non-receptor type 2 Ki = 4500.0 nM 5.35 Inhibition of TC-PTP 19783142
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5000.0 nM 5.3 Inhibition of PTP1B 19783142
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 5800.0 nM 5.24 Inhibition of SHP1 catalytic domain expressed in Escherichia coli 19783142
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Yersinia YOP 19783142
Unchecked Ki = 7700.0 nM 5.11 Inhibition of yeast PTP1 19783142
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 16000.0 nM 4.8 Inhibition of TC-PTP 19783142
Unchecked IC50 = 18000.0 nM 4.75 Inhibition of yeast PTP1 19783142

Literature References

PubMed DOI Target Context # Activities
20850970 10.1016/j.bmcl.2010.08.130 Mus musculus 10
19783142 10.1016/j.bmcl.2009.09.020 Mus musculus 9
19783142 10.1016/j.bmcl.2009.09.020 Unchecked 6
19783142 10.1016/j.bmcl.2009.09.020 Tyrosine-protein phosphatase non-receptor type 1 2
19783142 10.1016/j.bmcl.2009.09.020 Tyrosine-protein phosphatase non-receptor type 2 2
19783142 10.1016/j.bmcl.2009.09.020 Tyrosine-protein phosphatase non-receptor type 6 2
20850970 10.1016/j.bmcl.2010.08.130 Peroxisome proliferator-activated receptor gamma 2
19783142 10.1016/j.bmcl.2009.09.020 Receptor-type tyrosine-protein phosphatase F 1
20850970 10.1016/j.bmcl.2010.08.130 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine