Compound Detail
CHEMBL4087621
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CS(=O)(=O)[O-].O=C(/C=C/c1cc(O)c(O)c(O)c1)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4087621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUGFCAQRAGTWLF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4115989 |
| Active Moiety | CHEMBL4115989 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.49
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.51 | 4.954 | 3100.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of equine serum BuChE preincubated for 5 mins followed by substrate a... | 33662757 |
| No relevant target | IC50 | = | 3100.0 | nM | 5.51 | Antioxidant activity assessed as GO radical scavenging activity measured for 30 ... | 28745898 |
| No relevant target | IC50 | = | 12200.0 | nM | 4.91 | Antioxidant activity assessed as ABTS radical scavenging activity measured each ... | 28745898 |
| No relevant target | IC50 | = | 12200.0 | nM | 4.91 | Antioxidant activity assessed as ABTS radical scavenging activity measured after... | 30784884 |
| No relevant target | IC50 | = | 19000.0 | nM | 4.72 | Antioxidant activity assessed as DPPH radical scavenging activity measured every... | 28745898 |
| No relevant target | IC50 | = | 19000.0 | nM | 4.72 | Antioxidant activity assessed as DPPH radical scavenging activity measured after... | 30784884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28745898 | 10.1021/acs.jmedchem.7b00741 | Liver | 15 |
| 28745898 | 10.1021/acs.jmedchem.7b00741 | HepG2 | 7 |
| 28745898 | 10.1021/acs.jmedchem.7b00741 | No relevant target | 6 |
| 30784884 | 10.1016/j.ejmech.2019.01.055 | SH-SY5Y | 6 |
| 30784884 | 10.1016/j.ejmech.2019.01.055 | No relevant target | 5 |
| 30784884 | 10.1016/j.ejmech.2019.01.055 | HepG2 | 2 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine