Compound Detail
CHEMBL12540
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Basic Information
| ChEMBL ID | CHEMBL12540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDMFHRSPDKWERA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
168.2
MW (Da)
2.72
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
EC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Bovine viral diarrhea virus 1 CHEMBL612571 | EC50 | 5.7 | 5.7 | 2000.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of recombinant equine BChE by Ellman's method | 34391122 |
| Bovine viral diarrhea virus 1 | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against BVDV infected in MDBK cells assessed as reduction in ... | 18289862 |
| Bovine viral diarrhea virus 1 | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against bovine viral diarrhea virus 1 infected in MDBK cells ... | 30103193 |
| HL-60 | IC50 | = | 11400.0 | nM | 4.94 | Growth inhibition of human HL60 cells | 18289862 |
| Acetylcholinesterase | IC50 | = | 21400.0 | nM | 4.67 | Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's metho... | 34391122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6127411 | 10.1021/jm00351a015 | GABA-A receptor; anion channel | 1 |
| 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 | HL-60 | 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 |
| 30103193 | 10.1016/j.ejmech.2018.08.015 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine