Compound Detail
CHEMBL1162072
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CC(=O)N[C@@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1162072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFTYTUAZOPRMMI-SBHKVJLYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
607.4
MW (Da)
-4.65
ALogP
16
HBA
9
HBD
305.9
PSA (Ų)
0.11
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.09
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 6.09 | 5.652 | 810.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.28 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 810.0 | nM | 6.09 | Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation ... | 17407275 |
| P2Y purinoceptor 14 | EC50 | = | 810.0 | nM | 6.09 | Agonist activity at human P2Y14 receptor expressed in human COS7 cells | 19502066 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory concentration at which there is accumulation of UDP-[3H]-GlcNAc in th... | 8709123 |
| P2Y purinoceptor 14 | EC50 | = | 4380.0 | nM | 5.36 | Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation ... | 17407275 |
| P2Y purinoceptor 14 | EC50 | = | 4380.0 | nM | 5.36 | Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as sti... | 17088057 |
| P2Y purinoceptor 14 | EC50 | = | 4380.0 | nM | 5.36 | Agonist activity at human P2Y14 receptor expressed in human COS7 cells | 19502066 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | The compound was tested for inhibition of the rate of 1 uM UDP-[3H]-GlcNAc impor... | 8709123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21704524 | 10.1016/j.bmcl.2011.04.100 | Beta 1,3 N-acetylglucosaminyltransferase | 6 |
| 8709123 | 10.1021/jm960175c | Unchecked | 3 |
| 12749883 | 10.1016/s0960-894x(03)00287-7 | Unchecked | 3 |
| 17407275 | 10.1021/jm061222w | P2Y purinoceptor 14 | 2 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 14 | 2 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 2 | 2 |
| 17088057 | 10.1016/j.bmcl.2006.10.081 | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine