Compound Detail
CHEMBL540395
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Basic Information
| ChEMBL ID | CHEMBL540395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVQFEBJNLHSIEM-UHFFFAOYSA-M |
| Parent Compound | CHEMBL47681 |
| Active Moiety | CHEMBL47681 |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
198.3
MW (Da)
0.49
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.54
Kd 2 meas. best 5.89
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 7.54 | 7.12 | 29.0 | 2 |
| Muscarinic acetylcholine receptor CHEMBL1907609 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cavia porcellus CHEMBL369 | Kd | 5.89 | 5.855 | 1300.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 29.0 | nM | 7.54 | In vitro muscarinic activity was measured on isolated guinea pig ileum | 3336015 |
| Cavia porcellus | EC50 | = | 200.0 | nM | 6.7 | In vitro muscarinic activity was measured on isolated guinea pig urinary bladder | 3336015 |
| Muscarinic acetylcholine receptor | IC50 | = | 800.0 | nM | 6.1 | Binding affinity to Muscarinic acetylcholine receptor in rat cerebral cortex | 3336015 |
| Cavia porcellus | Kd | = | 1300.0 | nM | 5.89 | Dissociation constant of the drug-receptor complex was measured in guinea pig ur... | 3336015 |
| Cavia porcellus | Kd | = | 1500.0 | nM | 5.82 | Dissociation constant of the drug-receptor complex was measured in guinea pig il... | 3336015 |
| Unchecked | EC50 | = | 29000.0 | nM | 4.54 | In vitro nicotinic activity was measured on frog rectus abdominis | 3336015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3336015 | 10.1021/jm00396a025 | Cavia porcellus | 6 |
| 3336015 | 10.1021/jm00396a025 | Unchecked | 4 |
| 3336015 | 10.1021/jm00396a025 | Muscarinic acetylcholine receptor | 4 |
| 3336015 | 10.1021/jm00396a025 | Mus musculus | 2 |
| 3336015 | 10.1021/jm00396a025 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine