Compound Detail
CHEMBL525812
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O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL525812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVRGOCDNYXWVMM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.9
MW (Da)
3.50
ALogP
7
HBA
3
HBD
142.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.36 | 5.18 | 4400.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.39 | 4.39 | 40900.0 | 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 | = | 4400.0 | nM | 5.36 | Inhibition of human recombinant SHP2 | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of human recombinant PTP1B | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 10120.0 | nM | 5.0 | Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... | - |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 40900.0 | nM | 4.39 | Inhibition of human recombinant SHP1 | 18680359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680359 | 10.1021/jm8002526 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 18680359 | 10.1021/jm8002526 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 18680359 | 10.1021/jm8002526 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine