Compound Detail
CHEMBL3634186
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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3634186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCAOYDQLBKPHRD-UUOKFMHZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
-0.16
ALogP
12
HBA
6
HBD
212.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
EC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| PC-12 CHEMBL612556 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.89 | 4.785 | 13000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 90.0 | nM | 7.05 | Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... | 26447940 |
| P2Y purinoceptor 11 | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... | 26447940 |
| PC-12 | IC50 | = | 5000.0 | nM | 5.3 | Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... | 26447940 |
| No relevant target | IC50 | = | 13000.0 | nM | 4.89 | 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