Compound Detail
CHEMBL3597226
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CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3597226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPSUOEBJCNQZLB-TWBKHKKFSA-M |
| Parent Compound | CHEMBL3598288 |
| Active Moiety | CHEMBL3598288 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
916.1
MW (Da)
9.72
ALogP
15
HBA
4
HBD
227.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
38
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 75000.0 | nM | 4.12 | Antiproliferative activity against human KG1 cells assessed as cell growth inhib... | 25960323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25960323 | 10.1016/j.bmc.2015.04.059 | NON-PROTEIN TARGET | 5 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | Rattus norvegicus | 3 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | Raji | 1 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | HL-60 | 1 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | K562 | 1 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | ZR-75-1 | 1 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine