Compound Detail
CHEMBL102836
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COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL102836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKXLKYUWDGYVFN-QHCPKHFHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.19
ALogP
7
HBA
4
HBD
117.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.09 | 7.09 | 81.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 81.0 | nM | 7.09 | Binding affinity against CHO cells transfected with human beta-3 adrenergic rece... | 11714605 |
| Beta-3 adrenergic receptor | Ki | = | 81.0 | nM | 7.09 | Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells | 15177466 |
| Beta-3 adrenergic receptor | Ki | = | 81.0 | nM | 7.09 | Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 rece... | 17533126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714605 | 10.1016/s0960-894x(01)00628-x | Beta-3 adrenergic receptor | 2 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Beta-3 adrenergic receptor | 2 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-3 adrenergic receptor | 2 |
| 11714605 | 10.1016/s0960-894x(01)00628-x | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| 11714605 | 10.1016/s0960-894x(01)00628-x | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
| 11714605 | 10.1016/s0960-894x(01)00628-x | Cavia porcellus | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine