Compound Detail
CHEMBL4171392
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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc3o2)cc1)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL4171392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNCAQORUCXTVRR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
7.40
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.62 | 4.62 | 24000.0 | 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 | = | 4300.0 | nM | 5.37 | Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Phosphotyrosine protein phosphatase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Klebsiella pneumoniae | 1 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Acinetobacter baumannii | 1 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Pseudomonas aeruginosa | 1 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Enterobacter cloacae | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Phosphotyrosine protein phosphatase | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 5 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine