Compound Detail
CHEMBL1161466
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Basic Information
| ChEMBL ID | CHEMBL1161466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEHSVQICCQDKLQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.1
MW (Da)
-2.21
ALogP
8
HBA
8
HBD
240.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.68
Ki 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL3904 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Inositol 1,4,5-trisphosphate receptor CHEMBL2111451 | EC50 | 6.39 | 5.335 | 410.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.94 | 4.94 | 11500.0 | 1 |
| Inositol polyphosphate-5-phosphatase A CHEMBL4243 | Ki | 4.58 | 4.58 | 26000.0 | 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 | EC50 | = | 210.0 | nM | 6.68 | Compound was evaluated for its effective dose to inhibit the calcium release as ... | - |
| Inositol 1,4,5-trisphosphate receptor | EC50 | = | 410.0 | nM | 6.39 | Compound was evaluated for its effective dose to inhibit the calcium release as ... | - |
| Unchecked | Ki | = | 11500.0 | nM | 4.94 | Inhibition of inositol-trisphosphate phosphorylation | - |
| Inositol polyphosphate-5-phosphatase A | Ki | = | 26000.0 | nM | 4.58 | Compound was evaluated for binding affinity towards Inositol-1,4,5-trisphosphate... | - |
| Inositol 1,4,5-trisphosphate receptor | EC50 | = | 53000.0 | nM | 4.28 | Compound was evaluated for its effective dose to inhibit the calcium release as ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81052-0 | Inositol 1,4,5-trisphosphate receptor | 2 |
| - | 10.1016/S0960-894X(01)81052-0 | Inositol polyphosphate-5-phosphatase A | 1 |
| - | 10.1016/S0960-894X(01)81052-0 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81052-0 | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 | 1 |
Data from ChEMBL 36 via Core Engine