Compound Detail
CHEMBL3800586
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C[C@@H]1CC[C@]2(C)[C@@]3(CCC(=O)[C@]2(C)O)c2c(O)ccc(O)c2C[C@@]13C
Basic Information
| ChEMBL ID | CHEMBL3800586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUPVMMYPQCVRBM-UUVDMVIRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
3.45
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of TNF alpha-induced NF-kappaB (unknown origin) activation in HEK293 ... | 26863083 |
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human NCI-H929 cells after 48 hrs by MTS assay | 26863083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26863083 | 10.1021/acs.jnatprod.5b01079 | NON-PROTEIN TARGET | 1 |
| 26863083 | 10.1021/acs.jnatprod.5b01079 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine