Compound Detail
CHEMBL545250
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CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.Cl
Basic Information
| ChEMBL ID | CHEMBL545250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQPMUOXMASRROP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193785 |
| Active Moiety | CHEMBL1193785 |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
1.32
ALogP
10
HBA
1
HBD
132.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.37 | 5.985 | 430.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KE | 5.97 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells | 8410981 |
| DNA topoisomerase 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-6... | 8410981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410981 | 10.1021/jm00070a013 | Mus musculus | 3 |
| 8410981 | 10.1021/jm00070a013 | DNA topoisomerase 1 | 2 |
| 8410981 | 10.1021/jm00070a013 | L1210 | 2 |
Data from ChEMBL 36 via Core Engine