Compound Detail
CHEMBL4160732
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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(O[C@@H](C)C(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL4160732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNEPYPLOIPWHEO-SFHVURJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
607.1
MW (Da)
4.48
ALogP
9
HBA
1
HBD
105.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.98 | 8.98 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.047 | nM | 8.98 | Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as ch... | 28528302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28528302 | 10.1016/j.ejmech.2017.05.035 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine