Compound Detail
CHEMBL5527860
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Basic Information
| ChEMBL ID | CHEMBL5527860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHLKLLMMPVSSQY-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.13
ALogP
7
HBA
1
HBD
82.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.42
IC50 2 meas. best 6.79
Kd 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Uridine diphosphate glucose pyrophosphatase NUDT14 CHEMBL4105943 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| ADP-sugar pyrophosphatase CHEMBL4105713 | Kd | 6.6 | 6.6 | 250.0 | 1 |
| ADP-sugar pyrophosphatase CHEMBL4105713 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | EC50 | 6.42 | 6.42 | 377.0 | 1 |
| ADP-sugar pyrophosphatase CHEMBL4105713 | EC50 | 5.97 | 5.97 | 1080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Uridine diphosphate glucose pyrophosphatase NUDT14 | IC50 | = | 162.0 | nM | 6.79 | Antagonist activity at N-terminal his6-tagged human recombinant NUDT14 (1 to 222... | 38635563 |
| ADP-sugar pyrophosphatase | Kd | = | 250.0 | nM | 6.6 | Binding affinity to N-terminal his6-tagged human recombinant NUDT5 (1 to 208 res... | 38635563 |
| ADP-sugar pyrophosphatase | IC50 | = | 270.0 | nM | 6.57 | Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 ... | 38635563 |
| Tyrosine-protein kinase BTK | EC50 | = | 377.0 | nM | 6.42 | Inhibition of C-terminal Nanoluc-tagged BTK in HEK293 cells incubated for 1 hr b... | 38635563 |
| ADP-sugar pyrophosphatase | EC50 | = | 1080.0 | nM | 5.97 | 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 | 3 |
| 38635563 | 10.1021/acs.jmedchem.4c00072 | Uridine diphosphate glucose pyrophosphatase NUDT14 | 3 |
| 38635563 | 10.1021/acs.jmedchem.4c00072 | Tyrosine-protein kinase BTK | 1 |
| 38635563 | 10.1021/acs.jmedchem.4c00072 | BT-474 | 1 |
| 38635563 | 10.1021/acs.jmedchem.4c00072 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine