Compound Detail
CHEMBL610099
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CC(=O)N(c1ccc(CC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL610099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGFSOVFPNCKQSI-SOHGYHBPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.6
MW (Da)
-0.08
ALogP
12
HBA
6
HBD
218.1
PSA (Ų)
0.13
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.98
Ki 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 9.3 | nM | 8.03 | Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor | 1433217 |
| Rattus norvegicus | IC50 | = | 105.0 | nM | 6.98 | In vitro inhibition of synaptic potential in the hippocampal formation (synaptic... | 1433217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433217 | 10.1021/jm00100a020 | Rattus norvegicus | 1 |
| 1433217 | 10.1021/jm00100a020 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine