Compound Detail
CHEMBL105017
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Basic Information
| ChEMBL ID | CHEMBL105017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MELXFZCPTHLTNJ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1179929 |
| Active Moiety | CHEMBL1179929 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
384.6
MW (Da)
6.00
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Ki 2 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 5.45 | 5.45 | 3580.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.65 | 4.65 | 22500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human erythrocyte recombinant AChE by modified Ellman's method | 21397501 |
| Cholinesterase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human plasmatic BChE by modified Ellman's method | 21397501 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 3580.0 | nM | 5.45 | Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its a... | 12372503 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 22500.0 | nM | 4.65 | Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... | 12372503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 19477134 | 10.1016/j.bmc.2009.05.010 | Unchecked | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Acetylcholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine