Compound Detail
CHEMBL540086
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CCc1c2c(nc3cccc(/N=C/N(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
Basic Information
| ChEMBL ID | CHEMBL540086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PELHWHXWBGPNLD-LABCDGMISA-N |
| Parent Compound | CHEMBL1190084 |
| Active Moiety | CHEMBL1190084 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.86
ALogP
7
HBA
1
HBD
97.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.28 | 7.28 | 52.4 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 52.4 | nM | 7.28 | Compound was tested in vitro for cytotoxicity against L1210 murine leukemia cell... | - |
| DNA topoisomerase 1 | IC50 | = | 3600.0 | nM | 5.44 | Compound was tested in vitro for inhibition of topoisomerase I. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00083-2 | L1210 | 1 |
| - | 10.1016/0960-894X(96)00083-2 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine