Compound Detail
CHEMBL3581315
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
C[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3
Basic Information
| ChEMBL ID | CHEMBL3581315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCLJXKIILUZVBN-WREWNJFMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
2.85
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.07 | 5.07 | 8500.0 | 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 | = | 8500.0 | nM | 5.07 | Inhibition of PTP1B (unknown origin) | 26115570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26046820 | 10.1021/acs.jnatprod.5b00103 | HL-60 | 1 |
| 26046820 | 10.1021/acs.jnatprod.5b00103 | K562 | 1 |
| 26046820 | 10.1021/acs.jnatprod.5b00103 | HeLa | 1 |
| 26046820 | 10.1021/acs.jnatprod.5b00103 | A549 | 1 |
| 26046820 | 10.1021/acs.jnatprod.5b00103 | Staphylococcus aureus | 1 |
| 26046820 | 10.1021/acs.jnatprod.5b00103 | Escherichia coli | 1 |
| 26046820 | 10.1021/acs.jnatprod.5b00103 | Influenza A virus | 1 |
| 26115570 | 10.1016/j.bmcl.2015.06.026 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine