Compound Detail
CHEMBL1801401
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O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL1801401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWAZCQMIVAGXDM-JJFYIABZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
7.21
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.05 | 5.05 | 9000.0 | 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 | = | 9000.0 | nM | 5.05 | Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol rele... | 20850970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine