Compound Detail
CHEMBL112962
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C=CCO/N=C/c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL112962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWRAHOUGKAXTRM-PLPMJULLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
2.62
ALogP
8
HBA
1
HBD
103.0
PSA (Ų)
0.17
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 60.0 | nM | 7.22 | 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