Compound Detail
CHEMBL191717
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C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCN=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL191717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTQTXEIKSZZSGH-SHTIJGAHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
1.20
ALogP
5
HBA
2
HBD
124.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 8.11 | 7.0133 | 7.7 | 3 |
| HEK293 CHEMBL614818 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 7.7 | nM | 8.11 | Inhibition of chymotrypsin-like (CT-L) activity of rabbit 20S proteasome | 15916417 |
| Oryctolagus cuniculus | IC50 | = | 210.0 | nM | 6.68 | Inhibition of trypsin-like (T-L) activity of rabbit 20S proteasome | 15916417 |
| Oryctolagus cuniculus | IC50 | = | 560.0 | nM | 6.25 | Inhibition of caspase-like (CA-L) activity of rabbit 20S proteasome | 15916417 |
| HEK293 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of NF-kB activation in HEK293 cells | 15916417 |
| RPMI-8226 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxic activity against RPMI 8226 cells | 15916417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916417 | 10.1021/jm048995+ | Oryctolagus cuniculus | 3 |
| 15916417 | 10.1021/jm048995+ | RPMI-8226 | 1 |
| 15916417 | 10.1021/jm048995+ | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine