Compound Detail
CHEMBL3234101
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O=C(OCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(O)c(O)c(O)c1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3234101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJDDKBBWMSSINE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3306833 |
| Active Moiety | CHEMBL3306833 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
7.47
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.43 | 5.31 | 3700.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.7 | 4.7 | 19750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against mouse multidrug-resistant TA3-MTX-R cells after 48 hrs by n... | 24568614 |
| NON-PROTEIN TARGET | IC50 | = | 6400.0 | nM | 5.19 | Cytotoxicity against mouse TA3/Ha cells after 48 hrs by neutral red assay | 24568614 |
| ADMET | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against mouse MM3MG cells after 48 hrs by neutral red assay | 24568614 |
| CCRF-CEM | IC50 | = | 19750.0 | nM | 4.7 | 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 | 4 |
| 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