Compound Detail
CHEMBL1212943
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O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1212943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZXIHMMJDSBIEQ-DZTSTRFFSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
954.3
MW (Da)
-7.31
ALogP
21
HBA
19
HBD
544.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.85
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | Kd | 9.85 | 9.4267 | 0.1 | 3 |
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19668195 | 10.1038/nchembio.195 | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | 6 |
Data from ChEMBL 36 via Core Engine