Compound Detail
CHEMBL419035
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c(/C=N/OC)c3ccccc3[n+]([O-])c2-1
Basic Information
| ChEMBL ID | CHEMBL419035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEGWNFNIXMEAGR-XVWINKBRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
1.30
ALogP
8
HBA
1
HBD
117.1
PSA (Ų)
0.18
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | 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