Compound Detail
CHEMBL3973897
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C=C1CCC[C@H]2[C@](C)(Cc3cc(OC(C)=O)ccc3OC(C)=O)[C@@H](C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3973897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXPGYXYYJWHIHF-GXIQQZJTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
5.88
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of SOAT-mediated oleic acid-induced [14C]cholesterol ester accumulati... | 31253530 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 27336796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31253530 | 10.1016/j.bmcl.2019.06.026 | Unchecked | 2 |
| 27336796 | 10.1021/acs.jnatprod.6b00367 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 31253530 | 10.1016/j.bmcl.2019.06.026 | CHO-K1 | 1 |
Data from ChEMBL 36 via Core Engine