Compound Detail
CHEMBL4567748
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CC(C)CC(=O)OC[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc(C(=O)O)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL4567748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCKZLCDLYGIHGC-XDNAFOTISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
5.81
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.46 | 5.46 | 3440.0 | 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 | = | 3440.0 | nM | 5.46 | Inhibition of recombinant human PTP1B preincubated for 10 mins followed by prote... | 26960032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26960032 | 10.1021/acs.jnatprod.5b01128 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine