Compound Detail
CHEMBL2235599
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
OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2235599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSKMJUWPFLDDRS-BPAMBQHCSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
0.54
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.51
IC50 1 meas. best 4.37
Kd 1 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 310.0 | nM | 6.51 | Binding affinity towards adenosine A1 receptor | 2002448 |
| Adenosine A2 receptor | Ki | = | 23000.0 | nM | 4.64 | Binding affinity towards adenosine A2 receptor | 2002448 |
| Unchecked | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me... | 36581322 |
| Unchecked | Kd | = | 49000.0 | nM | 4.31 | Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... | 36581322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36581322 | 10.1021/acs.jmedchem.2c01789 | Unchecked | 5 |
| 2002448 | 10.1021/jm00107a025 | Rattus norvegicus | 2 |
| 2002448 | 10.1021/jm00107a025 | Adenosine receptor A1 | 1 |
| 2002448 | 10.1021/jm00107a025 | Adenosine A2 receptor | 1 |
| 2002448 | 10.1021/jm00107a025 | Adenosine receptors; A1 & A2 | 1 |
| - | 10.1007/s00044-010-9478-z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine