Compound Detail
CHEMBL3754629
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3754629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKSIWVINNUSXPI-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
6.91
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Ki 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.19 | 5.19 | 6500.0 | 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 | = | 3400.0 | nM | 5.47 | Competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate ... | 26704263 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 6500.0 | nM | 5.19 | 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