Compound Detail
CHEMBL3634185
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CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3634185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCQOWDJMQNAQFL-KQYNXXCUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
-0.09
ALogP
13
HBA
6
HBD
212.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
EC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| PC-12 CHEMBL612556 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.82 | 4.75 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... | 26447940 |
| P2Y purinoceptor 11 | EC50 | = | 900.0 | nM | 6.05 | Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... | 26447940 |
| PC-12 | IC50 | = | 12000.0 | nM | 4.92 | Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... | 26447940 |
| No relevant target | IC50 | = | 15000.0 | nM | 4.82 | Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins | 26447940 |
| No relevant target | IC50 | = | 21000.0 | nM | 4.68 | Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... | 26447940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26447940 | 10.1021/acs.jmedchem.5b00575 | No relevant target | 2 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | P2Y purinoceptor 11 | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | P2Y purinoceptor 1 | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | Unchecked | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine