Compound Detail
CHEMBL268903
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COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL268903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLRSCKINFSDJJY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
707.5
MW (Da)
5.90
ALogP
7
HBA
4
HBD
172.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.96 | 7.52 | 11.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.3 | 4.3 | 50000.0 | 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 | = | 11.0 | nM | 7.96 | Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determin... | 15013020 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against T cell protein tyrosine phosphatase | 15013020 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 84.0 | nM | 7.08 | Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-express... | 15013020 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against CD45 protein-tyrosine phosphatase | 15013020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine