Compound Detail
CHEMBL4159999
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COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N(C)[C@]15CC2)[C@@H]43
Basic Information
| ChEMBL ID | CHEMBL4159999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRVQWUQWPISZCH-WVCANSMHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
2.95
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8800.0 | nM | 5.06 | 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 | 1 |
| 29664292 | 10.1021/acs.jnatprod.7b00958 | HEK293 | 1 |
| 29664292 | 10.1021/acs.jnatprod.7b00958 | Quinone oxidoreductase | 1 |
Data from ChEMBL 36 via Core Engine