Compound Detail
CHEMBL5619999
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CC(C)CCN[C@@H]1C[C@H]2C[C@@H]1c1c2cc(O)c(N2CC(=O)NS2(=O)=O)c1F
Basic Information
| ChEMBL ID | CHEMBL5619999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWBQTXKXKXGAGT-KGYLQXTDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
1.69
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 7.57 | 7.57 | 27.1 | 1 |
| B16 CHEMBL381 | IC50 | 5.11 | 5.11 | 7820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 27.1 | nM | 7.57 | Inhibition of PTPN2 (unknown origin) | 39178726 |
| B16 | IC50 | = | 7820.0 | nM | 5.11 | Antiproliferative activity against mouse B16 cells | 39178726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39178726 | 10.1016/j.ejmech.2024.116774 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 39178726 | 10.1016/j.ejmech.2024.116774 | B16 | 1 |
Data from ChEMBL 36 via Core Engine