Compound Detail
CHEMBL2030675
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2030675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPWJPQDFIHMNMA-MZQFDOALSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
589.3
MW (Da)
-3.92
ALogP
16
HBA
9
HBD
311.8
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | EC50 | 6.97 | 6.97 | 107.0 | 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 ITPR1 | EC50 | = | 107.0 | nM | 6.97 | Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induct... | 22248345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22248345 | 10.1021/jm201571p | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | 2 |
Data from ChEMBL 36 via Core Engine