Compound Detail
CHEMBL4176582
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C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@]36C(c3ccccc34)[C@H](C(=O)OC)[C@H]1C[C@H]26)[C@@]12CCN3CCC[C@@]4(CC[C@@]51[C@H]4C)[C@H]32
Basic Information
| ChEMBL ID | CHEMBL4176582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPXOUNODRNEULA-ZPKOEIJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.9
MW (Da)
5.91
ALogP
5
HBA
0
HBD
36.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of TNFalpha stimulated NF-kappaB (unknown origin) expressed in HEK293... | 29664292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29664292 | 10.1021/acs.jnatprod.7b00958 | Unchecked | 2 |
| 29664292 | 10.1021/acs.jnatprod.7b00958 | Quinone oxidoreductase | 1 |
Data from ChEMBL 36 via Core Engine