Compound Detail
CHEMBL3289930
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Basic Information
| ChEMBL ID | CHEMBL3289930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGIVWVRRRYBFGO-FQHZWJPGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
6.66
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.56 | 5.56 | 2730.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.83 | 4.83 | 14660.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.83 | 4.83 | 14760.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.34 | 4.34 | 45320.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.12 | 4.12 | 76640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 2730.0 | nM | 5.56 | Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ... | 24938495 |
| Cholinesterase | IC50 | = | 14660.0 | nM | 4.83 | Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method | 24980117 |
| Prostaglandin G/H synthase 2 | IC50 | = | 14760.0 | nM | 4.83 | Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a... | 24938495 |
| Unchecked | IC50 | = | 45320.0 | nM | 4.34 | Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... | 24938495 |
| Acetylcholinesterase | IC50 | = | 76640.0 | nM | 4.12 | Inhibition of AChE (unknown origin) after 5 mins by Ellman's method | 24980117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Radical scavenging activity | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | ADMET | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Acetylcholinesterase | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Cholinesterase | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Unchecked | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | NON-PROTEIN TARGET | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Unchecked | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 1 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 2 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Lipoxygenase | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine