Compound Detail
CHEMBL3754570
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COc1ccc(CC/C(O)=C2\C(=O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1O
Basic Information
| ChEMBL ID | CHEMBL3754570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCOKIBKYEDKYNI-RWEWTDSWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.62
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Ki 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.91 | 4.91 | 12300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 12300.0 | nM | 4.91 | Competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate ... | 26704263 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 20200.0 | nM | 4.7 | Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate... | 26704263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26704263 | 10.1016/j.bmcl.2015.12.021 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine