Compound Detail
CHEMBL282059
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O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL282059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRVYFOANPDTYBY-YORTWTKJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.1
MW (Da)
-3.37
ALogP
10
HBA
10
HBD
307.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.35
IC50 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.35 | 7.35 | 45.0 | 2 |
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL3904 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 45.0 | nM | 7.35 | Binding affinity to purified human antithrombin at 128 uM by isothermal titratio... | 22742452 |
| Unchecked | Kd | = | 45.0 | nM | 7.35 | Activation of purified human antithrombin-unfractionated heparin interaction ass... | 22742452 |
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebell... | 10197969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742452 | 10.1021/jm300621j | Unchecked | 17 |
| 10197969 | 10.1021/jm981113k | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 | 1 |
| 22742452 | 10.1021/jm300621j | Antithrombin | 1 |
Data from ChEMBL 36 via Core Engine