Compound Detail
CHEMBL56948
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CC(C)(C)OC(=O)COc1ccc(CC2=C(n3ccc4ccccc43)c3ccccc3C(=O)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL56948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXIAXDPVISIMSJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.63
ALogP
6
HBA
0
HBD
74.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.19 | 6.19 | 650.0 | 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 | = | 650.0 | nM | 6.19 | Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein di... | 12113814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12113814 | 10.1016/s0960-894x(02)00331-1 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12113814 | 10.1016/s0960-894x(02)00331-1 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine