Compound Detail
CHEMBL1765114
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1765114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPTMPYLAZMDWPG-XVFCMESISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
551.1
MW (Da)
-1.26
ALogP
11
HBA
7
HBD
255.1
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.21 | 5.615 | 612.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 612.0 | nM | 6.21 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21417463 |
| P2Y purinoceptor 6 | EC50 | = | 6200.0 | nM | 5.21 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 21417463 |
| P2Y purinoceptor 2 | EC50 | = | 9600.0 | nM | 5.02 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417463 | 10.1021/jm1016297 | P2Y purinoceptor 2 | 1 |
| 21417463 | 10.1021/jm1016297 | P2Y purinoceptor 4 | 1 |
| 21417463 | 10.1021/jm1016297 | P2Y purinoceptor 6 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 6 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine