Compound Detail
CHEMBL4104012
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CS(=O)(=O)[O-].O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4104012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGWVHCMXOZHLKQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116655 |
| Active Moiety | CHEMBL4116655 |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
7.34
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.57 | 4.802 | 2700.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 2700.0 | nM | 5.57 | Antioxidant activity assessed as GO radical scavenging activity measured for 30 ... | 28745898 |
| No relevant target | IC50 | = | 23500.0 | nM | 4.63 | Antioxidant activity assessed as ABTS radical scavenging activity measured each ... | 28745898 |
| No relevant target | IC50 | = | 23500.0 | nM | 4.63 | Antioxidant activity assessed as ABTS radical scavenging activity measured after... | 30784884 |
| No relevant target | IC50 | = | 25900.0 | nM | 4.59 | Antioxidant activity assessed as DPPH radical scavenging activity measured every... | 28745898 |
| No relevant target | IC50 | = | 25900.0 | nM | 4.59 | Antioxidant activity assessed as DPPH radical scavenging activity measured after... | 30784884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36716281 | 10.1021/acs.jmedchem.2c01630 | SH-SY5Y | 26 |
| 28745898 | 10.1021/acs.jmedchem.7b00741 | Liver | 17 |
| 30784884 | 10.1016/j.ejmech.2019.01.055 | SH-SY5Y | 8 |
| 28745898 | 10.1021/acs.jmedchem.7b00741 | HepG2 | 7 |
| 28745898 | 10.1021/acs.jmedchem.7b00741 | No relevant target | 5 |
| 30784884 | 10.1016/j.ejmech.2019.01.055 | No relevant target | 5 |
| 36716281 | 10.1021/acs.jmedchem.2c01630 | HepG2 | 5 |
| 30784884 | 10.1016/j.ejmech.2019.01.055 | HepG2 | 3 |
| 36716281 | 10.1021/acs.jmedchem.2c01630 | ADMET | 3 |
| 28745898 | 10.1021/acs.jmedchem.7b00741 | Unchecked | 2 |
| 36716281 | 10.1021/acs.jmedchem.2c01630 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine