Compound Detail
CHEMBL3234099
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O=C(OCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(O)c(O)c(O)c1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3234099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOAAEGXANKSFKT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3306835 |
| Active Moiety | CHEMBL3306835 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
6.29
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.87 | 4.855 | 13400.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.53 | 4.53 | 29400.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.46 | 4.46 | 34600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 13400.0 | nM | 4.87 | Cytotoxicity against mouse TA3/Ha cells after 48 hrs by neutral red assay | 24568614 |
| NON-PROTEIN TARGET | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against mouse multidrug-resistant TA3-MTX-R cells after 48 hrs by n... | 24568614 |
| ADMET | IC50 | = | 29400.0 | nM | 4.53 | Cytotoxicity against mouse MM3MG cells after 48 hrs by neutral red assay | 24568614 |
| CCRF-CEM | IC50 | = | 34600.0 | nM | 4.46 | Cytotoxicity against human CCRF-CEM cells after 48 hrs by neutral red assay | 24568614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568614 | 10.1021/jm500174v | Unchecked | 7 |
| 24568614 | 10.1021/jm500174v | NON-PROTEIN TARGET | 3 |
| 24568614 | 10.1021/jm500174v | ADMET | 2 |
| 24568614 | 10.1021/jm500174v | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine