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Compound Detail

CHEMBL3609373

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O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609373
Phase Preclinical
Structure Type MOL
InChI Key WYXKKFORWNIOFC-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

579.4
MW (Da)
3.44
ALogP
5
HBA
4
HBD
141.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18IN3O6S
MW 579.37
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 3 meas. best 5.82
Ki 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 Ki 6.29 6.29 510.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.82 5.82 1500.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.14 5.14 7300.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.03 5.03 9300.0 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 = 510.0 nM 6.29 Competitive inhibition of phosphatase activity of SHP2 (unknown origin) using pN... 26191366
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1500.0 nM 5.82 Inhibition of phosphatase activity of SHP2 (unknown origin) using pNPP as a subs... 26191366
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 7300.0 nM 5.14 Inhibition of phosphatase activity of human SHP1 using pNPP as a substrate after... 26191366
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 9300.0 nM 5.03 Inhibition of phosphatase activity of human PTP1B using pNPP as a substrate afte... 26191366

Literature References

PubMed DOI Target Context # Activities
26191366 10.1021/acsmedchemlett.5b00118 Tyrosine-protein phosphatase non-receptor type 11 14
26191366 10.1021/acsmedchemlett.5b00118 Tyrosine-protein phosphatase non-receptor type 7 1
26191366 10.1021/acsmedchemlett.5b00118 NON-PROTEIN TARGET 1
26191366 10.1021/acsmedchemlett.5b00118 MDA-MB-231 1
26191366 10.1021/acsmedchemlett.5b00118 NCI-H1975 1
26191366 10.1021/acsmedchemlett.5b00118 Low molecular weight phosphotyrosine protein phosphatase 1
26191366 10.1021/acsmedchemlett.5b00118 Serine/threonine-protein phosphatase 5 1
26191366 10.1021/acsmedchemlett.5b00118 Tyrosine-protein phosphatase non-receptor type 6 1
26191366 10.1021/acsmedchemlett.5b00118 Tyrosine-protein phosphatase non-receptor type 1 1
26191366 10.1021/acsmedchemlett.5b00118 Tyrosine-protein phosphatase non-receptor type 22 1
26191366 10.1021/acsmedchemlett.5b00118 Dual specificity protein phosphatase CDC14A 1
26191366 10.1021/acsmedchemlett.5b00118 Tyrosine-protein phosphatase non-receptor type 9 1
26191366 10.1021/acsmedchemlett.5b00118 Receptor-type tyrosine-protein phosphatase alpha 1
26191366 10.1021/acsmedchemlett.5b00118 Receptor-type tyrosine-protein phosphatase beta 1
26191366 10.1021/acsmedchemlett.5b00118 Receptor-type tyrosine-protein phosphatase epsilon 1
26191366 10.1021/acsmedchemlett.5b00118 Receptor-type tyrosine-protein phosphatase gamma 1
26191366 10.1021/acsmedchemlett.5b00118 Receptor-type tyrosine-protein phosphatase mu 1
26191366 10.1021/acsmedchemlett.5b00118 Receptor-type tyrosine-protein phosphatase F 1
26191366 10.1021/acsmedchemlett.5b00118 Dual specificity protein phosphatase 3 1

Data from ChEMBL 36 via Core Engine