Compound Detail
CHEMBL1767409
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O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1767409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKVHYBAWZAYQDO-XVFCMESISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.2
MW (Da)
-1.13
ALogP
12
HBA
7
HBD
247.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 7.64 | 7.64 | 23.0 | 2 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.58 | 6.865 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at P2Y4 receptor | 21417463 |
| P2Y purinoceptor 4 | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 21417463 |
| P2Y purinoceptor 2 | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21417463 |
| P2Y purinoceptor 2 | EC50 | = | 710.0 | nM | 6.15 | Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3... | 29254895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417463 | 10.1021/jm1016297 | P2Y purinoceptor 4 | 2 |
| 21417463 | 10.1021/jm1016297 | P2Y purinoceptor 2 | 1 |
| 21417463 | 10.1021/jm1016297 | P2Y purinoceptor 6 | 1 |
| 29254895 | 10.1016/j.bmc.2017.11.043 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine