Compound Detail
CHEMBL206002
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C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL206002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNYHEVPHQAGYME-CMJOXMDJSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.9
MW (Da)
4.53
ALogP
5
HBA
5
HBD
118.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Canis lupus familiaris |
| CL | 9.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | - | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.1995 | nM | 9.7 | Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulati... | 16640337 |
| Beta-1 adrenergic receptor | EC50 | = | 2511.89 | nM | 5.6 | Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulati... | 16640337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640337 | 10.1021/jm0509445 | Canis familiaris | 5 |
| 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