Compound Detail
CHEMBL4284717
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C(=C/c1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4284717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBFRVLYRRRNWFE-XMXXDQCKSA-M |
| Parent Compound | CHEMBL4300552 |
| Active Moiety | CHEMBL4300552 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
8.01
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Ki 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Astrocyte CHEMBL5314311 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.79 | 5.79 | 1638.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Astrocyte | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against mouse astrocytes assessed as reduction in cell viability af... | 30403486 |
| A549 | IC50 | = | 420.0 | nM | 6.38 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 30403486 |
| U-87 MG | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay | 30403486 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 1638.0 | nM | 5.79 | Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in h... | 30403486 |
| SH-SY5Y | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human SH-SY5Y cells after 72 hrs by MTS assay | 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 | 1 |
| 30403486 | 10.1021/acs.jmedchem.8b01052 | Neuronal acetylcholine receptor; alpha4/beta2 | 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 |
Data from ChEMBL 36 via Core Engine