Compound Detail
CHEMBL153957
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O=C(c1cccc2c(NCCCNCCCNc3c4ccccc4nc4c(C(=O)N5CCOCC5)cccc34)c3ccccc3nc12)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL153957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKUZSBGMHPHEMG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
711.9
MW (Da)
5.93
ALogP
9
HBA
3
HBD
121.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 47000.0 | nM | 4.33 | Cytotoxicity in human leukemic CCRF-CEM cells. | 14667232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14667232 | 10.1021/jm030253d | Nucleic Acid | 3 |
| 14667232 | 10.1021/jm030253d | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine