Compound Detail
CHEMBL3217012
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Basic Information
| ChEMBL ID | CHEMBL3217012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXCNBQIDVPCYMI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2220390 |
| Active Moiety | CHEMBL2220390 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
2.00
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.4 | 6.4 | 400.0 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 70.0 | nM | 7.16 | Antioxidant activity assessed as scavenging of glucose oxidase-generated H2O2 an... | 23151013 |
| Butyrylcholinesterase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of equine BuChE after 120 mins by Ellman's method | 23151013 |
| Cholinesterase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate b... | 24731278 |
| Acetylcholinesterase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of bovine AChE after 120 mins by Ellman's method | 23151013 |
| Acetylcholinesterase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as subs... | 24731278 |
| No relevant target | IC50 | = | 2130.0 | nM | 5.67 | Antioxidant activity assessed as scavenging of morpholino sydononimine based nit... | 23151013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24731278 | 10.1016/j.bmcl.2014.03.081 | RAW264.7 | 4 |
| 24731278 | 10.1016/j.bmcl.2014.03.081 | NON-PROTEIN TARGET | 2 |
| 23151013 | 10.1021/jm301411g | Radical scavenging activity | 1 |
| 23151013 | 10.1021/jm301411g | No relevant target | 1 |
| 23151013 | 10.1021/jm301411g | NON-PROTEIN TARGET | 1 |
| 23151013 | 10.1021/jm301411g | Unchecked | 1 |
| 23151013 | 10.1021/jm301411g | Butyrylcholinesterase | 1 |
| 23151013 | 10.1021/jm301411g | Acetylcholinesterase | 1 |
| 24731278 | 10.1016/j.bmcl.2014.03.081 | ADMET | 1 |
| 24731278 | 10.1016/j.bmcl.2014.03.081 | Acetylcholinesterase | 1 |
| 24731278 | 10.1016/j.bmcl.2014.03.081 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine