Compound Detail
CHEMBL2112007
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CCCC/C=C\c1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
Basic Information
| ChEMBL ID | CHEMBL2112007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXDYKJMOVOJLMM-OKPOKPAZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
517.4
MW (Da)
2.61
ALogP
9
HBA
5
HBD
189.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.62
Ki 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 6.37 | 6.37 | 430.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | Ki | = | 430.0 | nM | 6.37 | Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells | 14584948 |
| P2Y purinoceptor 1 | IC50 | = | 2400.0 | nM | 5.62 | Antagonistic activity against P2Y purinoceptor 1 | 14584948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584948 | 10.1021/jm030127+ | P2Y purinoceptor 1 | 2 |
Data from ChEMBL 36 via Core Engine