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Compound Detail

CHEMBL336908

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O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336908
Phase Preclinical
Structure Type MOL
InChI Key SHSWHSQPJKMCPN-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

335.1
MW (Da)
1.01
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H6INO5
MW 335.05
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.17

Activity Summary

Ki 12 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 4.85 4.85 14000.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 4.85 4.85 14000.0 1
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 Ki 4.77 4.77 17000.0 1
Receptor-type tyrosine-protein phosphatase epsilon
CHEMBL4850
 Ki 4.48 4.48 33000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 Ki 4.31 4.31 49000.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 Ki 4.1 4.1 80000.0 1
Receptor-type tyrosine-protein phosphatase alpha
CHEMBL3918
 Ki 4.05 4.05 89000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 14000.0 nM 4.85 Inhibitory effect against recombinant human PTP1B (Protein Tyrosine phosphatase ... 12238924
Tyrosine-protein phosphatase non-receptor type 2 Ki = 14000.0 nM 4.85 Inhibition of PTPN2 19810703
Tyrosine-protein phosphatase non-receptor type 1 Ki = 14125.38 nM 4.85 Binding affinity to human recombinant PTP1B 20452766
Receptor-type tyrosine-protein phosphatase beta Ki = 17000.0 nM 4.77 Inhibition of PTPRB 19810703
Receptor-type tyrosine-protein phosphatase epsilon Ki = 33000.0 nM 4.48 Inhibition of PTPRE 19810703
Receptor-type tyrosine-protein phosphatase C Ki = 49000.0 nM 4.31 Inhibition of PTPRC 19810703
Tyrosine-protein phosphatase non-receptor type 6 Ki = 80000.0 nM 4.1 Inhibition of PTPN6 19810703
Receptor-type tyrosine-protein phosphatase alpha Ki = 89000.0 nM 4.05 Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), u... 12238924
Receptor-type tyrosine-protein phosphatase alpha Ki = 89000.0 nM 4.05 Inhibition of PTPRA 19810703

Literature References

PubMed DOI Target Context # Activities
12238924 10.1021/jm0209026 Tyrosine-protein phosphatase non-receptor type 1 1
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase alpha 1
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase F 1
16230012 10.1016/j.bmcl.2005.08.078 Tyrosine-protein phosphatase non-receptor type 1 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 2 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase beta 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase epsilon 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase C 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 6 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase alpha 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase F 1
20452766 10.1016/j.bmcl.2010.04.033 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine