Compound Detail
CHEMBL444278
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
CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL444278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMVWLEUONAKGCD-SMWKGLLFSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.2
MW (Da)
1.01
ALogP
9
HBA
5
HBD
189.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.11
IC50 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 9.11 | 9.11 | 0.8 | 3 |
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | Ki | = | 0.78 | nM | 9.11 | Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells | 14584948 |
| P2Y purinoceptor 1 | Ki | = | 0.78 | nM | 9.11 | Binding affinity to human P2Y1 receptor | 18445527 |
| P2Y purinoceptor 1 | Ki | = | 0.78 | nM | 9.11 | Displacement of [3H]2-chloro-N 6- methyl-( N )-methanocarba-2'-deoxyadenosine 3 ... | 30223118 |
| P2Y purinoceptor 1 | IC50 | = | 8.4 | nM | 8.08 | Antagonistic activity against P2Y purinoceptor 1 | 14584948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28938069 | 10.1021/acs.jmedchem.7b00854 | Unchecked | 5 |
| 14584948 | 10.1021/jm030127+ | P2Y purinoceptor 1 | 2 |
| 18445527 | 10.1016/j.bmcl.2008.04.028 | P2Y purinoceptor 1 | 1 |
| 30223118 | 10.1016/j.ejmech.2018.09.014 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine