Compound Detail
CHEMBL3893783
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CC(=O)Oc1ccc(O)c(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)c1
Basic Information
| ChEMBL ID | CHEMBL3893783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRSPVCXBVVVLIJ-RAKGIWIYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
5.66
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.64 | 4.64 | 23100.0 | 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 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 27336796 |
| Unchecked | IC50 | = | 23100.0 | nM | 4.64 | 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