Compound Detail
CHEMBL4449994
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O=c1ccc2cc(S(=O)(=O)Nc3ccc4oc(-c5ccc(NS(=O)(=O)c6ccc(Cl)s6)cc5)nc4c3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL4449994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHPLRCYNHIREII-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
614.1
MW (Da)
5.92
ALogP
9
HBA
2
HBD
148.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... | 31047750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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