Compound Detail
CHEMBL1812058
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O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1812058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLXWBMMFOMQXRH-SDBHATRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
415.3
MW (Da)
-0.09
ALogP
10
HBA
5
HBD
172.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T1R1/T1R3 CHEMBL3832641 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T1R1/T1R3 | EC50 | = | 50000.0 | nM | 4.3 | Activation of T1R1/T1R3 Receptor by Nucleotide Derivatives (alanine): The concen... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21755941 | 10.1021/jm200650j | Adenosine deaminase-like protein | 3 |
Data from ChEMBL 36 via Core Engine