Compound Detail
CHEMBL1688856
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CCc1c2c(nc3ccccc13)-c1c([N+](=O)[O-])c3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL1688856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBPOCBRPGURDJB-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
2.55
ALogP
8
HBA
1
HBD
124.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay | 21341674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21341674 | 10.1021/jm101354u | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine