Compound Detail
CHEMBL47542
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCN(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL47542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLCCMMSKRMSMKI-KLKKQDOQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.04
ALogP
9
HBA
1
HBD
89.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of L1210 cell proliferation in cytotoxic assay | 15658872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658872 | 10.1021/jm0495733 | L1210 | 2 |
| 15658872 | 10.1021/jm0495733 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine