Compound Detail
CHEMBL4449342
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C#Cc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)C=C)C4)c4ncnc(N)c34)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4449342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFTPIUYKBLYRKF-HXUWFJFHSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.20
ALogP
7
HBA
1
HBD
99.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADP-sugar pyrophosphatase CHEMBL4105713 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADP-sugar pyrophosphatase | IC50 | = | 21200.0 | nM | 4.67 | Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 ... | 38635563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38635563 | 10.1021/acs.jmedchem.4c00072 | ADP-sugar pyrophosphatase | 2 |
| 30565923 | 10.1021/acs.jmedchem.8b01153 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine