Compound Detail
CHEMBL169923
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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)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL169923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMWWGXHLXVIIHF-PXRSPZQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
631.4
MW (Da)
-0.49
ALogP
11
HBA
9
HBD
279.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL4046 | Kd | 6.8 | 5.94 | 160.0 | 2 |
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 | Kd | = | 160.0 | nM | 6.8 | Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,... | 11958992 |
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | Kd | = | 8400.0 | nM | 5.08 | Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,... | 11958992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11958992 | 10.1016/s0960-894x(02)00044-6 | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | 4 |
Data from ChEMBL 36 via Core Engine