Compound Detail
CHEMBL1947155
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C[C@@H](NCc1ccccc1-c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1947155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZJTBRCBWPOTP-PBBNMVCDSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.68
ALogP
6
HBA
5
HBD
97.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.4
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 104.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 108.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 1.995 | nM | 8.7 | Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenocept... | 22079756 |
| Beta-2 adrenergic receptor | EC50 | = | 3.981 | nM | 8.4 | Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as... | 22079756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Beta-2 adrenergic receptor | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine