Compound Detail
CHEMBL44793
GAVESTINEL 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL44793 |
| Name | GAVESTINEL |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | WZBNEZWCNKUOSM-VOTSOKGWSA-N |
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
19
Publications
6
Known Names
Molecular Properties
375.2
MW (Da)
4.82
ALogP
2
HBA
3
HBD
82.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
IC50 2 meas. best 9.0
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 9.0 | 8.41 | 1.0 | 2 |
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Uracil nucleotide/cysteinyl leukotriene receptor CHEMBL1075162 | Ki | 5.79 | 5.79 | 1630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.09 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4.4 | mL.min-1.kg-1 | Macaca |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | IC50 | = | 1.0 | nM | 9.0 | Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece... | 9406596 |
| Glutamate NMDA receptor | Ki | = | 3.02 | nM | 8.52 | In vitro ability to inhibit the binding of [3H]glycine to glycine binding site o... | 14552796 |
| Glutamate NMDA receptor | IC50 | = | 15.0 | nM | 7.82 | Antagonist activity of compound against rat N-methyl-D-aspartate glutamate recep... | 15715469 |
| Uracil nucleotide/cysteinyl leukotriene receptor | Ki | = | 1630.0 | nM | 5.79 | Displacement of [3H]PSB-12150 from human GPR17 expressed in CHO-K1 cell membrane... | 24900835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15920768 | 10.1002/jps.20373 | ADMET | 8 |
| 9526557 | 10.1021/jm970416w | Glutamate receptor ionotropic, NMDA 1 | 3 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 24900835 | 10.1021/ml400399f | Uracil nucleotide/cysteinyl leukotriene receptor | 2 |
| 9406596 | 10.1021/jm970417o | Albumin | 1 |
| 9406596 | 10.1021/jm970417o | Rattus norvegicus | 1 |
| 9406596 | 10.1021/jm970417o | Glutamate NMDA receptor | 1 |
| 9406596 | 10.1021/jm970417o | No relevant target | 1 |
| 9871631 | 10.1016/s0960-894x(97)10187-1 | Glutamate receptor ionotropic, NMDA 1 | 1 |
| 15715469 | 10.1021/jm0491849 | Glutamate NMDA receptor | 1 |
| 19603833 | 10.1021/jm9004658 | Homo sapiens | 1 |
| 9873416 | 10.1016/s0960-894x(98)00284-4 | Glutamate receptor ionotropic, NMDA 1 | 1 |
| 9526557 | 10.1021/jm970416w | Glutamate receptor ionotropic, kainate | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
| 9526557 | 10.1021/jm970416w | Glutamate receptor ionotropic, AMPA | 1 |
| 14552796 | 10.1016/j.bmcl.2003.06.001 | Glutamate NMDA receptor | 1 |
Data from ChEMBL 36 via Core Engine