Compound Detail
CHEMBL3971802
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
CCC(=O)Oc1ccc(OC(=O)CC)c(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)c1
Basic Information
| ChEMBL ID | CHEMBL3971802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCYNCWSFEDLASD-OLIRRTGVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
6.66
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.825 | 13500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 27336796 |
| Unchecked | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of DGAT-mediated oleic acid-induced [14C]neutral lipid synthesis in C... | 31253530 |
| Unchecked | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of SOAT-mediated oleic acid-induced [14C]cholesterol ester accumulati... | 31253530 |
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