Compound Detail
CHEMBL3916700
LAS190792 Phase I
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Phase I
COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Basic Information
| ChEMBL ID | CHEMBL3916700 |
| Name | LAS190792 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | SNXJYSXRLKUBSZ-WBXFWKJNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
3
Known Names
2
Indications
2
Mechanisms
Molecular Properties
811.4
MW (Da)
6.11
ALogP
13
HBA
6
HBD
182.7
PSA (Ų)
0.07
QED
4
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Beta-2 adrenergic receptor agonist | AGONIST | Beta-2 adrenergic receptor | ✓ | ✓ |
| Muscarinic acetylcholine receptor M3 antagonist | ANTAGONIST | Muscarinic acetylcholine receptor M3 | ✓ | ✓ |
Indications
Asthma Pulmonary Disease, Chronic Obstructive
Activity Summary
IC50 3 meas. best 8.8
EC50 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.6 | 9.6 | 0.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 8.8 | 8.8 | 1.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at human beta2 adrenoceptor | 30682248 |
| Beta-2 adrenergic receptor | IC50 | = | 1.6 | nM | 8.8 | Adrenergic Receptor Binding Assay: The study of binding to human adrenergic beta... | - |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 1.6 | nM | 8.8 | Muscarinic Receptor Binding Assay: The study of binding to human muscarinic M1, ... | - |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 1.585 | nM | 8.8 | Antagonist activity at human M3 receptor | 30682248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30682248 | 10.1021/acs.jmedchem.8b01520 | Muscarinic acetylcholine receptor M3 | 1 |
| 30682248 | 10.1021/acs.jmedchem.8b01520 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine