Compound Detail
CHEMBL4854129
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CO[C@@](C)(CCC=C(C)C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
Basic Information
| ChEMBL ID | CHEMBL4854129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNTZXBQEXMSOSD-YGOYIFOWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
4.86
ALogP
5
HBA
3
HBD
96.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.27 | 4.27 | 53600.0 | 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 | = | 53600.0 | nM | 4.27 | Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherich... | 34460246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34460246 | 10.1021/acs.jnatprod.1c00454 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 34460246 | 10.1021/acs.jnatprod.1c00454 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine