Compound Detail
CHEMBL435575
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
CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2n(CCC)c1=O.[K+]
Basic Information
| ChEMBL ID | CHEMBL435575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWTMHNGSYKBYJL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL418333 |
| Active Moiety | CHEMBL418333 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
1.62
ALogP
7
HBA
2
HBD
127.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.74 | 6.74 | 183.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 183.0 | nM | 6.74 | Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor | 11906291 |
| Adenosine receptor A1 | Ki | = | 210.0 | nM | 6.68 | Inhibition of [3H]CCPA binding to rat adenosine A1 receptor | 11906291 |
| Adenosine receptor A2b | Ki | = | 250.0 | nM | 6.6 | Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor | 11906291 |
| Adenosine receptor A2a | Ki | = | 1400.0 | nM | 5.85 | Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor | 11906291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906291 | 10.1021/jm011049y | Adenosine receptor A1 | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2a | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A3 | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A1 & A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine A2 receptor | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine