Compound Detail
CHEMBL3093221
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CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL3093221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDTCAQIWCVJING-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
2.75
ALogP
9
HBA
0
HBD
88.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.27
IC50 1 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.27 | 6.27 | 541.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.14 | 5.14 | 7310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 541.0 | nM | 6.27 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... | 24139167 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of human MAO-B | 24139167 |
| Adenosine receptor A2a | Ki | = | 7310.0 | nM | 5.14 | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum | 24139167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A1 | 3 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Amine oxidase [flavin-containing] A | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2b | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2a | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Amine oxidase [flavin-containing] B | 1 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine