Compound Detail
CHEMBL224024
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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL224024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGVIXKXYLBAZND-LSCFUAHRSA-N |
4
Targets
6
Activities
4
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
-0.24
ALogP
10
HBA
5
HBD
145.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.33
EC50 1 meas. best 7.43
Kd 1 meas. best 5.28
Ki 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-12 CHEMBL612556 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.58 | 5.58 | 2620.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | IC50 | 5.33 | 5.33 | 4660.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.28 | 5.28 | 5300.0 | 1 |
| Platelet CHEMBL4296519 | IC50 | 5.17 | 5.17 | 6770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-12 | EC50 | = | 37.0 | nM | 7.43 | Prevention of serum deprivation-induced PC12 cell apoptosis by MTT assay | 17381154 |
| Adenosine receptor A2a | Ki | = | 2620.0 | nM | 5.58 | Binding affinity to adenosine A2A receptor in rat brain striatum | 17381154 |
| Adenosine receptor A2a | IC50 | = | 4660.0 | nM | 5.33 | Binding affinity to adenosine A2A receptor in rat brain striatum | 17381154 |
| Unchecked | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me... | 36581322 |
| Unchecked | Kd | = | 5300.0 | nM | 5.28 | Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... | 36581322 |
| Platelet | IC50 | = | 6770.0 | nM | 5.17 | Inhibition of collagen-induced human platelet aggregation after 3 mins by light ... | 25467153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36581322 | 10.1021/acs.jmedchem.2c01789 | Unchecked | 5 |
| 17381154 | 10.1021/np0605182 | Adenosine receptor A2a | 2 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 2 |
| 17381154 | 10.1021/np0605182 | PC-12 | 1 |
| 25467153 | 10.1016/j.bmcl.2014.10.080 | Platelet | 1 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine