Compound Detail
CHEMBL605993
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COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL605993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDUPYZMAPCZGJO-NSCGSSGESA-N |
| Parent Compound | CHEMBL1363 |
| Active Moiety | CHEMBL1363 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.22
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.3 | 9.3 | 0.5 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.6 | 7.6 | 25.1 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.4 | 7.4 | 39.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.5012 | nM | 9.3 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 20462258 |
| Beta-2 adrenergic receptor | EC50 | = | 0.5012 | nM | 9.3 | Agonist activity at human beta2 adrenoceptor transfected in CHO cells assessed a... | 24359185 |
| Beta-3 adrenergic receptor | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 20462258 |
| Beta-3 adrenergic receptor | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed a... | 24359185 |
| Beta-1 adrenergic receptor | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 20462258 |
| Beta-1 adrenergic receptor | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed a... | 24359185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24359185 | 10.1021/jm401532g | Beta-2 adrenergic receptor | 5 |
| 20462258 | 10.1021/jm100326d | NON-PROTEIN TARGET | 3 |
| 20462258 | 10.1021/jm100326d | Beta-2 adrenergic receptor | 2 |
| 20462258 | 10.1021/jm100326d | Beta-1 adrenergic receptor | 1 |
| 20462258 | 10.1021/jm100326d | Beta-3 adrenergic receptor | 1 |
| 20462258 | 10.1021/jm100326d | Liver microsomes | 1 |
| 24359185 | 10.1021/jm401532g | Beta-3 adrenergic receptor | 1 |
| 24359185 | 10.1021/jm401532g | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine