Compound Detail
CHEMBL3407774
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3407774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJBSZHIETZPEQW-NQWXTVAOSA-N |
2
Targets
4
Activities
2
Assay Types
8
PK Parameters
16
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
-0.91
ALogP
10
HBA
4
HBD
151.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.49
Ki 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | EC50 | 9.49 | 9.49 | 0.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 8.84 | 8.84 | 1.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.612 | - | Homo sapiens |
| Fu | 0.575 | - | Rattus norvegicus |
| Fu | 0.591 | - | Mus musculus |
| T1/2 | 8.0 | hr | - |
| T1/2 | 8.0 | hr | - |
| T1/2 | 3.933 | hr | Homo sapiens |
| T1/2 | 2.417 | hr | Rattus norvegicus |
| T1/2 | 2.417 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.32 | nM | 9.49 | Agonist activity at mouse A3 adenosine receptor expressed in HEK293 cells assess... | 25422861 |
| Adenosine receptor A3 | EC50 | = | 1.46 | nM | 8.84 | Agonist activity at human recombinant A3 adenosine receptor expressed in CHO cel... | 25422861 |
| Adenosine receptor A3 | Ki | = | 1.76 | nM | 8.75 | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... | 25422861 |
| Adenosine receptor A3 | Ki | = | 68.0 | nM | 7.17 | Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HE... | 25422861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25422861 | 10.1021/jm501021n | Adenosine receptor A3 | 5 |
| 25422861 | 10.1021/jm501021n | Mus musculus | 3 |
| 25422861 | 10.1021/jm501021n | Unchecked | 3 |
| 25422861 | 10.1021/jm501021n | ADMET | 3 |
| 25422861 | 10.1021/jm501021n | Plasma | 3 |
| 25422861 | 10.1021/jm501021n | Liver microsome | 3 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A1 | 2 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A2a | 2 |
| 25422861 | 10.1021/jm501021n | Adenosine receptors; A1 & A3 | 1 |
| 25422861 | 10.1021/jm501021n | No relevant target | 1 |
| 25422861 | 10.1021/jm501021n | Cytochrome P450 1A2 | 1 |
| 25422861 | 10.1021/jm501021n | Cytochrome P450 2C9 | 1 |
| 25422861 | 10.1021/jm501021n | Cytochrome P450 2C19 | 1 |
| 25422861 | 10.1021/jm501021n | Cytochrome P450 2D6 | 1 |
| 25422861 | 10.1021/jm501021n | Cytochrome P450 3A4 | 1 |
| 25422861 | 10.1021/jm501021n | Liver | 1 |
Data from ChEMBL 36 via Core Engine