Compound Detail
CHEMBL266753
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COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
Basic Information
| ChEMBL ID | CHEMBL266753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USHZWXCUJLENMD-UHFFFAOYSA-N |
3
Targets
19
Activities
1
Assay Types
0
PK Parameters
7
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 19 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 8.3 | 7.067 | 5.0 | 10 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 7.44 | 6.85 | 36.0 | 5 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.5 | 4.35 | 32000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Tyrosine-protein phosphatase non-receptor type 1 | 8 |
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Receptor-type tyrosine-protein phosphatase C | 4 |
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Tyrosine-protein phosphatase non-receptor type 2 | 4 |
| 26230724 | 10.1021/acs.jmedchem.5b00586 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine