Compound Detail
CHEMBL261855
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Basic Information
| ChEMBL ID | CHEMBL261855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWFZLMCEYFKUTG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
182.2
MW (Da)
3.02
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Bovine viral diarrhea virus 1 CHEMBL612571 | EC50 | 5.52 | 5.52 | 3000.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.45 | 4.45 | 35400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of recombinant equine BChE by Ellman's method | 34391122 |
| Bovine viral diarrhea virus 1 | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against BVDV infected in MDBK cells assessed as reduction in ... | 18289862 |
| Bovine viral diarrhea virus 1 | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against bovine viral diarrhea virus 1 infected in MDBK cells ... | 30103193 |
| Acetylcholinesterase | IC50 | = | 35400.0 | nM | 4.45 | Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's metho... | 34391122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18289862 | 10.1016/j.bmc.2008.01.052 | Bovine viral diarrhea virus 1 | 1 |
| 18289862 | 10.1016/j.bmc.2008.01.052 | ADMET | 1 |
| 18289862 | 10.1016/j.bmc.2008.01.052 | Unchecked | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Acetylcholinesterase | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Cholinesterase | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | No relevant target | 1 |
| 30103193 | 10.1016/j.ejmech.2018.08.015 | Bovine viral diarrhea virus 1 | 1 |
Data from ChEMBL 36 via Core Engine