Compound Detail
CHEMBL1096896
UK432097 🧪 Phase II
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
🧪 Phase II
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1096896 |
| Name | UK432097 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ZOTHAEBAWXWVID-HXEFRTELSA-N |
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
10
Publications
1
Known Names
1
Indications
1
Mechanisms
Molecular Properties
777.9
MW (Da)
1.92
ALogP
13
HBA
7
HBD
220.8
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Adenosine A2a receptor agonist | AGONIST | Adenosine receptor A2a | ✓ | ✓ |
Indications
Pulmonary Disease, Chronic Obstructive
Activity Summary
Ki 2 meas. best 8.4
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 8.4 | 8.4 | 4.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 255.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5500.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 4.0 | nM | 8.4 | Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils ... | 19501510 |
| Adenosine receptor A2a | Ki | = | 4.0 | nM | 8.4 | Binding affinity to A2A adenosine receptor | 22104008 |
| Adenosine receptor A2a | Ki | = | 4.0 | nM | 8.4 | Binding affinity to human adenosine A2A receptor | 25780876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19501510 | 10.1016/j.bmcl.2009.05.027 | Homo sapiens | 7 |
| 19501510 | 10.1016/j.bmcl.2009.05.027 | Rattus norvegicus | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL3885741 | Adenosine receptor A2a | 2 |
| 19501510 | 10.1016/j.bmcl.2009.05.027 | Adenosine receptor A2a | 1 |
| 19501510 | 10.1016/j.bmcl.2009.05.027 | Liver microsomes | 1 |
| 19501510 | 10.1016/j.bmcl.2009.05.027 | No relevant target | 1 |
| 19501510 | 10.1016/j.bmcl.2009.05.027 | Cavia porcellus | 1 |
| 22104008 | 10.1021/jm201461q | Adenosine receptor A2a | 1 |
| 25780876 | 10.1021/acs.jmedchem.5b00215 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine