Compound Detail
CHEMBL489552
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CC1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL489552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMUKCLRLPXYUKD-LICRDSFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.7
MW (Da)
6.11
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.41 | 4.41 | 38700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 38700.0 | nM | 4.41 | Inhibition of human 1 unit topoisomerase 2alpha catalytic activity assessed as r... | 11754608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754608 | 10.1021/np010176u | DNA topoisomerase 2-alpha | 3 |
| 11754608 | 10.1021/np010176u | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine