Compound Detail
CHEMBL21825
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Basic Information
| ChEMBL ID | CHEMBL21825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCKAJXMRULSUKI-UZAAGFTCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
340.1
MW (Da)
-3.60
ALogP
8
HBA
8
HBD
214.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
EC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804 | EC50 | 5.06 | 5.06 | 8634.0 | 1 |
| Inositol 1,4,5-trisphosphate receptor CHEMBL2111451 | IC50 | 4.7 | 4.5 | 20000.0 | 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 | EC50 | = | 8634.0 | nM | 5.06 | Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induct... | 22248345 |
| Inositol 1,4,5-trisphosphate receptor | IC50 | = | 20000.0 | nM | 4.7 | Binding affinity against Ins(4,5)P2 receptor in swiss 3T3 cells | - |
| Inositol 1,4,5-trisphosphate receptor | IC50 | = | 50000.0 | nM | 4.3 | Binding affinity against Ins(4,5)P2 receptor prepared from purified guinea pig h... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00200-D | Inositol 1,4,5-trisphosphate receptor | 2 |
| 22248345 | 10.1021/jm201571p | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 | 2 |
Data from ChEMBL 36 via Core Engine