Compound Detail
CHEMBL3407783
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3407783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNKLOTLXGUSHSI-NQWXTVAOSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
0.36
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.6
Ki 2 meas. best 9.24
IC50 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | EC50 | 9.6 | 9.6 | 0.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 9.38 | 9.38 | 0.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.25 | nM | 9.6 | Agonist activity at mouse A3 adenosine receptor expressed in HEK293 cells assess... | 25422861 |
| Adenosine receptor A3 | EC50 | = | 0.42 | nM | 9.38 | Agonist activity at human recombinant A3 adenosine receptor expressed in CHO cel... | 25422861 |
| Adenosine receptor A3 | Ki | = | 0.57 | nM | 9.24 | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... | 25422861 |
| Adenosine receptor A3 | Ki | = | 43.0 | nM | 7.37 | Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HE... | 25422861 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of human ERG by PDSP screening | 25422861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25422861 | 10.1021/jm501021n | Adenosine receptor A3 | 5 |
| 25422861 | 10.1021/jm501021n | Unchecked | 4 |
| 25422861 | 10.1021/jm501021n | Mus musculus | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine