Compound Detail
CHEMBL408186
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CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL408186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHXXPRACCKMCBL-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
2.31
ALogP
10
HBA
2
HBD
138.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.42
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.42 | 7.42 | 38.0 | 4 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 38.0 | nM | 7.42 | Binding affinity of compound for displacement of specific [3H]- DPCPX binding at... | 14998332 |
| Adenosine receptor A2b | Ki | = | 38.0 | nM | 7.42 | Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 mem... | 14998332 |
| Adenosine receptor A2b | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK ... | 16759111 |
| Adenosine receptor A2b | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]MRE2029F20 from human adenosine A2B receptor expressed in HE... | 18077171 |
| Adenosine receptor A2b | IC50 | = | 120.0 | nM | 6.92 | Inhibitory activity against cAMP production in CHO cells transfected with human ... | 14998332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A2b | 3 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A1 | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A2a | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A3 | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptors; A1 & A2b | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine A2 receptor | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptors; A2b & A3 | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A2b | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A1 | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A2a | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A3 | 1 |
| 18077171 | 10.1016/j.bmc.2007.11.058 | Adenosine receptor A1 | 1 |
| 18077171 | 10.1016/j.bmc.2007.11.058 | Adenosine receptor A2a | 1 |
| 18077171 | 10.1016/j.bmc.2007.11.058 | Adenosine receptor A3 | 1 |
| 18077171 | 10.1016/j.bmc.2007.11.058 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine