Compound Detail
CHEMBL3609374
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O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3609374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNNZCNDZZKUQJC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.50
ALogP
5
HBA
4
HBD
141.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.32 | 5.32 | 4800.0 | 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 | = | 1400.0 | nM | 5.85 | Inhibition of phosphatase activity of SHP2 (unknown origin) using pNPP as a subs... | 26191366 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of phosphatase activity of human PTP1B using pNPP as a substrate afte... | 26191366 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of phosphatase activity of human SHP1 using pNPP as a substrate after... | 26191366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191366 | 10.1021/acsmedchemlett.5b00118 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 26191366 | 10.1021/acsmedchemlett.5b00118 | Tyrosine-protein phosphatase non-receptor type 7 | 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