Compound Detail
CHEMBL109734
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
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCC(=O)NCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL109734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLSYLDLHGZSRAM-SAVFDOFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
690.7
MW (Da)
1.82
ALogP
13
HBA
3
HBD
221.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human non-small-cell lung carcinoma cell line H460 (NSCLC-H... | 11563925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563925 | 10.1021/jm0108092 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine