Compound Detail
CHEMBL347582
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Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL347582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKVSVXNFJOOTMR-CLOONOSVSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
516.1
MW (Da)
3.82
ALogP
6
HBA
4
HBD
107.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.2
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.2 | 8.2 | 6.3 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 279.0 | ng.hr.mL-1 | - |
| CL | 11.9 | mL.min-1.g-1 | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 6.31 | nM | 8.2 | Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expre... | 11806709 |
| Beta-3 adrenergic receptor | EC50 | = | 6.31 | nM | 8.2 | Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulati... | 16640337 |
| Beta-1 adrenergic receptor | IC50 | = | 5011.87 | nM | 5.3 | Receptor binding assay(Beta-1 adrenergic receptor) carried out with membranes pr... | 11806709 |
| Beta-2 adrenergic receptor | IC50 | = | 15848.93 | nM | 4.8 | Receptor binding assay(Beta-2 adrenergic receptor) carried out with membranes pr... | 11806709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11806709 | 10.1021/jm0101500 | Beta-2 adrenergic receptor | 3 |
| 11806709 | 10.1021/jm0101500 | Beta-1 adrenergic receptor | 3 |
| 11806709 | 10.1021/jm0101500 | ADMET | 3 |
| 11806709 | 10.1021/jm0101500 | Beta-3 adrenergic receptor | 2 |
| 11806709 | 10.1021/jm0101500 | Canis familiaris | 2 |
| 11806709 | 10.1021/jm0101500 | Unchecked | 2 |
| 16640337 | 10.1021/jm0509445 | Beta-3 adrenergic receptor | 2 |
| 16640337 | 10.1021/jm0509445 | Beta-2 adrenergic receptor | 2 |
| 16640337 | 10.1021/jm0509445 | Beta-1 adrenergic receptor | 2 |
| 16640337 | 10.1021/jm0509445 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
| 16640337 | 10.1021/jm0509445 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
Data from ChEMBL 36 via Core Engine