Compound Detail
CHEMBL5631700
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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(I)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL5631700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJCIRTWDYKBVBE-MXKWNSRKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.4
MW (Da)
2.09
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL5742 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.69 | 6.69 | 204.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.46 | 4.46 | 34300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 2.1 | nM | 8.68 | Binding affinity to TSPO (unknown origin) assessed as inhibition constant | 37562117 |
| Adenosine receptor A1 | Ki | = | 204.0 | nM | 6.69 | Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 c... | 37562117 |
| Adenosine receptor A3 | Ki | = | 34300.0 | nM | 4.46 | Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as... | 37562117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2A | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A1 | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A2a | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A3 | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine