Compound Detail
CHEMBL5185543
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O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3cccc([N+](=O)[O-])c3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5185543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIQQQFUGTZHBFJ-BQYQJAHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
5.91
ALogP
6
HBA
1
HBD
115.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.88 | 4.88 | 13250.0 | 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 | = | 2050.0 | nM | 5.69 | Inhibition of PTP1B (unknown origin) by SpectraMax 340 microplate reader Analysi... | 34000484 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 13250.0 | nM | 4.88 | Inhibition of TCPTP (unknown origin) by SpectraMax 340 microplate reader Analysi... | 34000484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34000484 | 10.1016/j.ejmech.2021.113511 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 34000484 | 10.1016/j.ejmech.2021.113511 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine