Compound Detail
CHEMBL4276776
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COc1cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC)c1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4276776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKZQPSOKNDPKAZ-ANVLNOONSA-M |
| Parent Compound | CHEMBL4301365 |
| Active Moiety | CHEMBL4301365 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
8.03
ALogP
3
HBA
0
HBD
27.7
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 6.58
Ki 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Astrocyte CHEMBL5314311 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.74 | 5.74 | 1826.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 260.0 | nM | 6.58 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 30403486 |
| SH-SY5Y | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human SH-SY5Y cells after 72 hrs by MTS assay | 30403486 |
| U-87 MG | IC50 | = | 860.0 | nM | 6.07 | Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay | 30403486 |
| Astrocyte | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against mouse astrocytes assessed as reduction in cell viability af... | 30403486 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 1826.0 | nM | 5.74 | Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in h... | 30403486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30403486 | 10.1021/acs.jmedchem.8b01052 | U-87 MG | 7 |
| 30403486 | 10.1021/acs.jmedchem.8b01052 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 30403486 | 10.1021/acs.jmedchem.8b01052 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
| 30403486 | 10.1021/acs.jmedchem.8b01052 | A549 | 1 |
| 30403486 | 10.1021/acs.jmedchem.8b01052 | SH-SY5Y | 1 |
| 30403486 | 10.1021/acs.jmedchem.8b01052 | Astrocyte | 1 |
| 32942072 | 10.1016/j.ejmech.2020.112779 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine