Compound Detail
CHEMBL1945032
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Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL1945032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRIMLSKWGJERPD-VWLOTQADSA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.28
ALogP
6
HBA
6
HBD
113.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
EC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.6 | 9.6 | 0.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 18.0 | hr | Rattus norvegicus |
| Vd | 29.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.1995 | nM | 9.7 | Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reducti... | 22079756 |
| Beta-2 adrenergic receptor | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as... | 22079756 |
| Beta-2 adrenergic receptor | IC50 | = | 1.995 | nM | 8.7 | Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenocept... | 22079756 |
| Alpha-1D adrenergic receptor | IC50 | = | 100.0 | nM | 7.0 | Displacement of radiolabeled Prazosin from alpha1D adrenoceptor | 22079756 |
| Beta-1 adrenergic receptor | IC50 | = | 316.23 | nM | 6.5 | Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor | 22079756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Beta-2 adrenergic receptor | 5 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Rattus norvegicus | 3 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Beta-1 adrenergic receptor | 1 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Alpha-1D adrenergic receptor | 1 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine