Compound Detail
CHEMBL181547
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCCC1)OCO3
Basic Information
| ChEMBL ID | CHEMBL181547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWAYUHRDXOXKNH-SANMLTNESA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.47
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| PC-3 CHEMBL390 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3983 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 6.2 | nM | 8.21 | Concentration required to inhibit growth of human cervical HeLa carcinoma cell l... | 15454230 |
| PC-3 | IC50 | = | 9.0 | nM | 8.05 | Concentration required to inhibit growth of human prostate PC-3 carcinoma cell l... | 15454230 |
| DNA topoisomerase 1 | EC50 | = | 190.0 | nM | 6.72 | Effective concentration against DNA topoisomerase I | 15454230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454230 | 10.1016/j.bmcl.2004.08.010 | DNA topoisomerase 1 | 2 |
| 15454230 | 10.1016/j.bmcl.2004.08.010 | ADMET | 1 |
| 15454230 | 10.1016/j.bmcl.2004.08.010 | HeLa | 1 |
| 15454230 | 10.1016/j.bmcl.2004.08.010 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine