Compound Detail
CHEMBL1161861
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1161861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEOBEOJCBAYXBA-KQYNXXCUSA-N |
2
Targets
4
Activities
4
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.2
MW (Da)
-1.75
ALogP
11
HBA
6
HBD
232.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.86
IC50 1 meas. best 5.07
Kd 1 meas. best 4.0
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 5.86 | 5.86 | 1370.0 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 5.07 | 5.07 | 8460.0 | 1 |
| 2-dehydropantoate 2-reductase CHEMBL4855 | Kd | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 1370.0 | nM | 5.86 | Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phosphol... | 9457242 |
| P2Y purinoceptor 1 | IC50 | = | 8460.0 | nM | 5.07 | Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phos... | 9457242 |
| 2-dehydropantoate 2-reductase | Kd | = | 100000.0 | nM | 4.0 | Binding affinity to Escherichia coli KPR | 16884311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457242 | 10.1021/jm970433l | P2Y purinoceptor 1 | 4 |
| 16884311 | 10.1021/jm060490r | 2-dehydropantoate 2-reductase | 3 |
Data from ChEMBL 36 via Core Engine