Compound Detail
CHEMBL3407778
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3407778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REGVNYFRZZOKQV-NQWXTVAOSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
-0.11
ALogP
9
HBA
4
HBD
138.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.27 | 7.27 | 54.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.242 | - | Homo sapiens |
| Fu | 0.405 | - | Rattus norvegicus |
| Fu | 0.502 | - | Mus musculus |
| T1/2 | 8.0 | hr | - |
| T1/2 | 8.0 | hr | - |
| T1/2 | 2.417 | hr | Homo sapiens |
| T1/2 | 2.333 | hr | Rattus norvegicus |
| T1/2 | 2.35 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.62 | nM | 9.21 | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... | 25422861 |
| Adenosine receptor A3 | Ki | = | 54.0 | nM | 7.27 | 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 | 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 receptor A3 | 2 |
| 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 |
| 25422861 | 10.1021/jm501021n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine