Compound Detail
CHEMBL1202596
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCC(N5CCCCC5)CC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL1202596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJXQQSDPUWLRCP-BSRRPKCSSA-N |
| Parent Compound | CHEMBL295888 |
| Active Moiety | CHEMBL295888 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
4.50
ALogP
9
HBA
1
HBD
89.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 3.3 | nM | 8.48 | Cytotoxicity against P388 leukemia | 8389875 |
| Unchecked | IC50 | = | 29800.0 | nM | 4.53 | Inhibition of DNA topoisomerase II from rat liver measured as 50% reduction in t... | 8389875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8389875 | 10.1021/jm00064a002 | Lewis lung carcinoma cell line | 12 |
| 8389875 | 10.1021/jm00064a002 | Unchecked | 6 |
| 8389875 | 10.1021/jm00064a002 | P388 | 4 |
| 8389875 | 10.1021/jm00064a002 | L1210 | 2 |
| 8389875 | 10.1021/jm00064a002 | Tubulin | 1 |
| 8389875 | 10.1021/jm00064a002 | SBC-3 | 1 |
| 8389875 | 10.1021/jm00064a002 | A549 | 1 |
| 8389875 | 10.1021/jm00064a002 | Homo sapiens | 1 |
| 8389875 | 10.1021/jm00064a002 | ACHN | 1 |
| 8389875 | 10.1021/jm00064a002 | COLO 320DM | 1 |
Data from ChEMBL 36 via Core Engine