Compound Detail
CHEMBL68408
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CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL68408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUROPEFKPIJNCD-VWLOTQADSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
3.74
ALogP
8
HBA
6
HBD
167.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 6.0 | nM | 8.22 | Evaluated for its agonist activity against human Beta-3 adrenergic receptor | 9873496 |
| Beta-2 adrenergic receptor | IC50 | = | 640.0 | nM | 6.19 | Evaluated for its agonist activity and the binding affinity against human Beta-2... | 9873496 |
| Beta-1 adrenergic receptor | IC50 | = | 900.0 | nM | 6.05 | Evaluated for its agonist activity and the binding affinity against human Beta-1... | 9873496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-3 adrenergic receptor | 2 |
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-1 adrenergic receptor | 1 |
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine