Compound Detail
CHEMBL379040
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O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL379040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYFNOPHNYMXZTE-NQQHDEILSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
646.3
MW (Da)
-4.68
ALogP
15
HBA
10
HBD
343.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | EC50 | 8.34 | 8.34 | 4.6 | 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 | = | 4.6 | nM | 8.34 | Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells | 16539376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539376 | 10.1021/jm051039n | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | 2 |
Data from ChEMBL 36 via Core Engine