Compound Detail
CHEMBL1161891
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCc2ccccc2)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1161891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKJCSTFTMMDJRH-ZMRFOZOZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
743.5
MW (Da)
-1.16
ALogP
16
HBA
9
HBD
338.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | EC50 | = | 2.8 | nM | 8.55 | Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium i... | 16970399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970399 | 10.1021/jm060310d | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | 5 |
Data from ChEMBL 36 via Core Engine