Compound Detail
CHEMBL2113608
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQOZWPKZSRLJFH-CKFGLLJZSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
1.45
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.49
IC50 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 2 CHEMBL2958 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.49 | 6.49 | 325.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.56 | 5.56 | 2780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 2 | IC50 | = | 279.0 | nM | 6.55 | Inhibition of adenylyl cyclase activity in rat cortical membranes | 15743197 |
| Adenosine receptor A1 | Ki | = | 325.0 | nM | 6.49 | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... | 15743197 |
| Adenosine receptor A3 | Ki | = | 480.0 | nM | 6.32 | Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... | 15743197 |
| Adenosine receptor A2a | Ki | = | 2780.0 | nM | 5.56 | Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... | 15743197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743197 | 10.1021/jm049408n | Adenylate cyclase type 2 | 2 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A1 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine