Compound Detail
CHEMBL5195228
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Basic Information
| ChEMBL ID | CHEMBL5195228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VINBNLJQGNXIFH-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
4.85
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.1
Kd 1 meas. best 9.43
Ki 1 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Cholinesterase CHEMBL1914 | Kd | 9.43 | 9.43 | 0.4 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 9.21 | 9.21 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 496.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2173.54 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 84.01 | nM | Rattus norvegicus |
| Cmax | 3787.51 | nM | Rattus norvegicus |
| F | 21.74 | % | Rattus norvegicus |
| T1/2 | 28.07 | hr | Rattus norvegicus |
| T1/2 | 17.16 | hr | Rattus norvegicus |
| T1/2 | 1.555 | hr | Homo sapiens |
| Tmax | 0.63 | hr | Rattus norvegicus |
| Tmax | 0.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.08 | nM | 10.1 | Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine io... | 35969197 |
| Cholinesterase | IC50 | = | 0.15 | nM | 9.82 | Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiochol... | 35969197 |
| Cholinesterase | Kd | = | 0.37 | nM | 9.43 | Binding affinity to human BChE assessed as dissociation constant by surface plas... | 35969197 |
| Cholinesterase | Ki | = | 0.61 | nM | 9.21 | Inhibition of human BChE assessed as inhibition constant | 35969197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969197 | 10.1021/acs.jmedchem.2c00944 | ADMET | 26 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Cholinesterase | 14 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | SH-SY5Y | 7 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | PC-12 | 6 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Mus musculus | 5 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | BV-2 | 3 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | HT-22 | 3 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Acetylcholinesterase | 1 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | No relevant target | 1 |
| 38546542 | 10.1021/acs.jmedchem.4c00355 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine