Compound Detail
CHEMBL4518264
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O=C(CCCCCCCCCCCCCCC[P+](c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12)c1ccc(O)cc1O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4518264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCUXXUDMNVBSGG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597463 |
| Active Moiety | CHEMBL4597463 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
760.0
MW (Da)
13.20
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | EC50 | 5.9 | 5.675 | 1250.0 | 2 |
| THP-1 CHEMBL614245 | EC50 | 4.89 | 4.89 | 12850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | EC50 | = | 1250.0 | nM | 5.9 | Antileishmanial activity against Leishmania infantum amastigotes infected in hum... | 31702921 |
| Leishmania infantum | EC50 | = | 3540.0 | nM | 5.45 | Antileishmanial activity against Leishmania infantum promastigote after 72 hrs b... | 31702921 |
| THP-1 | EC50 | = | 12850.0 | nM | 4.89 | Cytotoxicity against human THP1 cells assessed as reduction in cell viability af... | 31702921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31702921 | 10.1021/acs.jmedchem.9b00998 | ADMET | 3 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Leishmania infantum | 2 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | THP-1 | 1 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine