Compound Detail
CHEMBL88605
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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL88605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUDUHLYXWIVQRQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
3.53
ALogP
9
HBA
1
HBD
114.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells | 8410981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410981 | 10.1021/jm00070a013 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine