Compound Detail
CHEMBL2262834
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COc1cccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL2262834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYONAJZFXAWGOP-XJVQAEGPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
647.9
MW (Da)
8.36
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.28 | 6.28 | 520.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of PTP1B (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-010-9529-5 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine