Compound Detail
CHEMBL1243317
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Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc1C
Basic Information
| ChEMBL ID | CHEMBL1243317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCDHVLSPYCOLFS-PIKZIKFNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
3.49
ALogP
6
HBA
5
HBD
127.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 10.25 | 10.25 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.056 | nM | 10.25 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 20804199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20804199 | 10.1021/jm1005989 | NON-PROTEIN TARGET | 2 |
| 20804199 | 10.1021/jm1005989 | No relevant target | 1 |
| 20804199 | 10.1021/jm1005989 | Unchecked | 1 |
| 20804199 | 10.1021/jm1005989 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine