Compound Detail
CHEMBL1241090
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1241090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWGWYCCXYVMVCW-BYVXVEJPSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
5.88
ALogP
7
HBA
5
HBD
187.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 8.7 | 8.2933 | 2.0 | 3 |
| Serine palmitoyltransferase 1 CHEMBL1250343 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Serine palmitoyltransferase 2 CHEMBL1250344 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 2.0 | nM | 8.7 | Antiviral activity against Hepatitis C virus (isolate Con1) genotype 1b in human... | 16408072 |
| Hepatitis C virus | IC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HCV infected in human hepatoma cells assessed as inhi... | 23164713 |
| Serine palmitoyltransferase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant SPT1 activity in LCB1 transfected human HEK293 c... | 16408072 |
| Serine palmitoyltransferase 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant SPT2 activity in LCB2 transfected human HEK293 c... | 16408072 |
| Hepatitis C virus | IC50 | = | 33.0 | nM | 7.48 | Antiviral activity against Hepatitis C virus (isolate Con1) genotype 1b in human... | 16408072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16408072 | 10.1038/nchembio742 | Hepatitis C virus | 19 |
| 16408072 | 10.1038/nchembio742 | ADMET | 3 |
| 16408072 | 10.1038/nchembio742 | Serine palmitoyltransferase 1 | 1 |
| 16408072 | 10.1038/nchembio742 | Serine palmitoyltransferase 2 | 1 |
| 16408072 | 10.1038/nchembio742 | Unchecked | 1 |
| 23164713 | 10.1016/j.bmcl.2012.10.083 | ADMET | 1 |
| 23164713 | 10.1016/j.bmcl.2012.10.083 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine