Compound Detail
CHEMBL1213163
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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)C12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL1213163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHOSAADDMFDSAS-PNRLNZIISA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
625.4
MW (Da)
-1.13
ALogP
10
HBA
9
HBD
279.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.7
EC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | Kd | 9.7 | 8.87 | 0.2 | 3 |
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | EC50 | 7.52 | 7.52 | 30.0 | 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