Compound Detail
CHEMBL1271311
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COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL1271311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYKJLYCBRVPBJO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1617969 |
| Active Moiety | CHEMBL1617969 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.62
ALogP
7
HBA
3
HBD
121.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human CCRF-CEM cells after 48 hrs by MTT assay | 20863710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20863710 | 10.1016/j.bmc.2010.08.058 | DNA topoisomerase 1 | 2 |
| 20863710 | 10.1016/j.bmc.2010.08.058 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine