Compound Detail
CHEMBL460481
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Basic Information
| ChEMBL ID | CHEMBL460481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEICYOGNGQXPJB-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
247.7
MW (Da)
3.30
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.51
IC50 2 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA (8-3)-desaturase CHEMBL5840 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 5.51 | 5.445 | 3100.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA (8-3)-desaturase | IC50 | = | 174.0 | nM | 6.76 | Inhibition of liver delta-5 desaturase (unknown origin) | 26235947 |
| Staphylococcus aureus | EC50 | = | 3100.0 | nM | 5.51 | Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... | 30392371 |
| Staphylococcus aureus | EC50 | = | 4200.0 | nM | 5.38 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 30392371 |
| Unchecked | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of CD40L, IFN-gamma and IL18 mixture-induced IL12p40 production in mo... | 18715785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18715785 | 10.1016/j.bmc.2008.07.024 | Unchecked | 2 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | GroEL/GroES | 2 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Unchecked | 2 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Staphylococcus aureus | 2 |
| 18715785 | 10.1016/j.bmc.2008.07.024 | ADMET | 1 |
| 26235947 | 10.1016/j.bmcl.2015.07.066 | Acyl-CoA (8-3)-desaturase | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Thiosulfate sulfurtransferase | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Enterococcus faecium | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Klebsiella pneumoniae | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Acinetobacter baumannii | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Pseudomonas aeruginosa | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Enterobacter cloacae | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | HSP60/HSP10 | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine