Compound Detail
CHEMBL1813808
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1C
Basic Information
| ChEMBL ID | CHEMBL1813808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRGCWZJREJZRAZ-RJCFZKRGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.14
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Kd 1 meas. best 9.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | Kd | 9.53 | 9.53 | 0.3 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | Kd | = | 0.296 | nM | 9.53 | Binding affinity to topoisomerase 1 | 21542600 |
| NCI-H460 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human H460 cells assessed as stimulation of topoisomerase 1... | 21542600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21542600 | 10.1021/np100935s | NCI-H460 | 1 |
| 21542600 | 10.1021/np100935s | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine