Compound Detail
CHEMBL3314932
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3314932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKNBRDIKQPUDKK-XNIJJKJLSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
621.4
MW (Da)
1.15
ALogP
14
HBA
7
HBD
269.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Ki 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL5049 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL5049 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 2 | Ki | = | 21000.0 | nM | 4.68 | Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP su... | 24972256 |
| Ectonucleoside triphosphate diphosphohydrolase 2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP su... | 24972256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 2 | 4 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 24972256 | 10.1021/jm401933c | 5'-nucleotidase | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 4 | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
Data from ChEMBL 36 via Core Engine