Compound Detail
CHEMBL4280206
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C(=C/c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4280206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSFZVBYOLOCFOX-BXGDTPBJSA-M |
| Parent Compound | CHEMBL4299844 |
| Active Moiety | CHEMBL4299844 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
597.8
MW (Da)
10.35
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Ki 1 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Astrocyte CHEMBL5314311 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.71 | 5.71 | 1930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay | 30403486 |
| A549 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 30403486 |
| SH-SY5Y | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human SH-SY5Y cells after 72 hrs by MTS assay | 30403486 |
| Astrocyte | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against mouse astrocytes assessed as reduction in cell viability af... | 30403486 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 1930.0 | nM | 5.71 | 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 | 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