Compound Detail
CHEMBL281855
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Basic Information
| ChEMBL ID | CHEMBL281855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLMUJVQXHXLMDT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
215.3
MW (Da)
3.62
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.57
Kd 1 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL2528 | Ki | 4.57 | 4.57 | 26915.3 | 2 |
| Muscarinic acetylcholine receptor CHEMBL2097162 | Kd | 4.16 | 4.16 | 70000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04 | hr | - |
| T1/2 | 0.05 | hr | - |
| T1/2 | 0.07 | hr | - |
| T1/2 | 0.1067 | hr | - |
| T1/2 | 0.09667 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 27000.0 | nM | 4.57 | Compound was evaluated for the protection of butyrylcholinesterase against DFT i... | 6481761 |
| Cholinesterase | Ki | = | 26915.35 | nM | 4.57 | -Log (Ki) value for butyrylcholinesterase by inhibiting DFP | 6481761 |
| Muscarinic acetylcholine receptor | Kd | = | 70000.0 | nM | 4.16 | Dissociation constant towards Muscarinic acetylcholine receptor was determined b... | 6481761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6481761 | 10.1021/jm00376a006 | ADMET | 11 |
| 6481761 | 10.1021/jm00376a006 | Mus musculus | 6 |
| 6481761 | 10.1021/jm00376a006 | Cholinesterase | 2 |
| 6481761 | 10.1021/jm00376a006 | Unchecked | 2 |
| 6481761 | 10.1021/jm00376a006 | Muscarinic acetylcholine receptor | 1 |
Data from ChEMBL 36 via Core Engine