Compound Detail
CHEMBL1801409
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O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL1801409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYXBMBPNISUIKC-MBTHVWNTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
672.6
MW (Da)
8.46
ALogP
6
HBA
2
HBD
93.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.22 | 5.22 | 6000.0 | 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 | = | 6000.0 | nM | 5.22 | 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