Compound Detail
CHEMBL5184598
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O=C(N[C@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
Basic Information
| ChEMBL ID | CHEMBL5184598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTJTVOBMGAUNFW-AQVMEVBTSA-N |
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
760.9
MW (Da)
5.98
ALogP
10
HBA
5
HBD
162.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Ki 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Trachea CHEMBL4296541 | IC50 | 8.9 | 8.9 | 1.3 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.28 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
| T1/2 | 0.7783 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.05012 | nM | 10.3 | Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CH... | 35901125 |
| Beta-2 adrenergic receptor | IC50 | = | 0.5012 | nM | 9.3 | In vivo agonist beta2 adrenoceptor activity in Dunkin-Hartley guinea pig trachea... | 35901125 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor express... | 35901125 |
| Trachea | IC50 | = | 1.259 | nM | 8.9 | In vivo bifunctional antagonist activity at muscarinic M3 receptor /agonist acti... | 35901125 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 7.943 | nM | 8.1 | In vivo antagonist activity at muscarinic M3 receptor activity in Dunkin-Hartley... | 35901125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35901125 | 10.1021/acs.jmedchem.2c00609 | ADMET | 4 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Muscarinic acetylcholine receptor M3 | 2 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Beta-2 adrenergic receptor | 2 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Trachea | 2 |
Data from ChEMBL 36 via Core Engine