Compound Detail
CHEMBL46273
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O=C(NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL46273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPRNPGAWQUEBIP-XUQDPSNBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
835.5
MW (Da)
0.99
ALogP
16
HBA
10
HBD
344.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL3904 | Kd | 6.73 | 6.73 | 188.0 | 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 ITPR3 | Kd | = | 188.0 | nM | 6.73 | Dissociation constant of compound was measured in IP3-binding domain(IBD) of hum... | 10397504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10397504 | 10.1016/s0960-894x(99)00256-5 | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 | 1 |
Data from ChEMBL 36 via Core Engine