Compound Detail
CHEMBL13308
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Basic Information
| ChEMBL ID | CHEMBL13308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFYPXOUNPUWUNL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
368.6
MW (Da)
4.16
ALogP
6
HBA
0
HBD
32.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL3733 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL3197 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human acetylcholinesterase-I | 1552502 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1100.0 | nM | 5.96 | Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding... | 1552502 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 1400.0 | nM | 5.85 | Compound was evaluated for the competitive inhibition of [3H]methylscopolamine b... | 1552502 |
| Cholinesterase | IC50 | = | 4300.0 | nM | 5.37 | The compound was evaluated for the inhibition human of Butyrylcholinesterase I | 1552502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1552502 | 10.1021/jm00084a015 | Mus musculus | 2 |
| 1552502 | 10.1021/jm00084a015 | Acetylcholinesterase | 1 |
| 1552502 | 10.1021/jm00084a015 | Cholinesterase | 1 |
| 1552502 | 10.1021/jm00084a015 | Muscarinic acetylcholine receptor M1 | 1 |
| 1552502 | 10.1021/jm00084a015 | Muscarinic acetylcholine receptor M2 | 1 |
| 1552502 | 10.1021/jm00084a015 | Rattus norvegicus | 1 |
| 1552502 | 10.1021/jm00084a015 | Cholinesterases; ACHE & BCHE | 1 |
| 1552502 | 10.1021/jm00084a015 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
Data from ChEMBL 36 via Core Engine