Compound Detail
CHEMBL3746639
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CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3746639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USHZWXCUJLENMD-PYLAIEKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
826.8
MW (Da)
8.64
ALogP
7
HBA
4
HBD
167.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 8.15 | 8.15 | 7.0 | 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 | = | 7.0 | nM | 8.15 | Inhibition of PTP1B (unknown origin) | 26230724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26230724 | 10.1021/acs.jmedchem.5b00586 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine