Compound Detail
CHEMBL230490
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C[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
Basic Information
| ChEMBL ID | CHEMBL230490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOJZKEWJJYTGIX-QUGAMOGWSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.30
ALogP
5
HBA
5
HBD
101.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 10.62 | 9.79 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 123.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 440.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.06667 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.024 | nM | 10.62 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 20804199 |
| Beta-2 adrenergic receptor | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at human beta2 adrenergic receptor expressed in CHO cells asses... | 21075627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17498952 | 10.1016/j.bmcl.2007.04.081 | Rattus norvegicus | 3 |
| 17498952 | 10.1016/j.bmcl.2007.04.081 | Beta-2 adrenergic receptor | 2 |
| 20804199 | 10.1021/jm1005989 | NON-PROTEIN TARGET | 2 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Beta-2 adrenergic receptor | 2 |
| 17498952 | 10.1016/j.bmcl.2007.04.081 | No relevant target | 1 |
| 17498952 | 10.1016/j.bmcl.2007.04.081 | Caco-2 | 1 |
| 17498952 | 10.1016/j.bmcl.2007.04.081 | Liver microsomes | 1 |
| 18226900 | 10.1016/j.bmcl.2008.01.034 | No relevant target | 1 |
| 18226900 | 10.1016/j.bmcl.2008.01.034 | Beta-2 adrenergic receptor | 1 |
| 18226900 | 10.1016/j.bmcl.2008.01.034 | Unchecked | 1 |
| 18226900 | 10.1016/j.bmcl.2008.01.034 | Liver microsomes | 1 |
| 20804199 | 10.1021/jm1005989 | No relevant target | 1 |
| 20804199 | 10.1021/jm1005989 | Unchecked | 1 |
| 20804199 | 10.1021/jm1005989 | Beta-2 adrenergic receptor | 1 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine