Compound Detail
CHEMBL4168718
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
COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5(c6ccc(Cc7ccc8c(c7)N(C)[C@@]79CC[C@@]%10(CCCN%11CC[C@@]87[C@H]%11%10)C[C@H]9C(=O)OC)cc6N(C)[C@]15CC2)[C@H]43
Basic Information
| ChEMBL ID | CHEMBL4168718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYBXTSQFVFYOLR-UIJLJOMISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
717.0
MW (Da)
5.81
ALogP
8
HBA
0
HBD
65.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13100.0 | nM | 4.88 | 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