Compound Detail
CHEMBL5422235
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
CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)O3
Basic Information
| ChEMBL ID | CHEMBL5422235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDWARJNQPDMOTF-HNEHEIDXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.4
MW (Da)
2.79
ALogP
10
HBA
3
HBD
156.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.09 | 4.09 | 82100.0 | 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 | = | 82100.0 | nM | 4.09 | Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) ... | 38051546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38051546 | 10.1021/acs.jmedchem.3c01594 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 39033406 | 10.1021/acs.jnatprod.4c00330 | B-cell line | 1 |
| 39033406 | 10.1021/acs.jnatprod.4c00330 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine