Compound Detail
CHEMBL4551786
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Basic Information
| ChEMBL ID | CHEMBL4551786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDVDBJIRXMBDOD-VGOFMYFVSA-N |
4
Targets
5
Activities
2
Assay Types
22
PK Parameters
17
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
2.53
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.39
Ki 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.34 | 5.34 | 4520.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.91 | 4.91 | 12290.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 4.79 | 4.79 | 16230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1386.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2123.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 228.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1094.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.39 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 88.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1564.75 | nM | Canis lupus familiaris |
| Cmax | 2041.95 | nM | Rattus norvegicus |
| Cmax | 5981.58 | nM | Rattus norvegicus |
| Cmax | 2160.32 | nM | Canis lupus familiaris |
| F | 51.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 12.83 | hr | Homo sapiens |
| T1/2 | 0.47 | hr | Rattus norvegicus |
| T1/2 | 2.22 | hr | Rattus norvegicus |
| T1/2 | 0.91 | hr | Canis lupus familiaris |
| T1/2 | 2.02 | hr | Canis lupus familiaris |
| Tmax | 0.25 | hr | Canis lupus familiaris |
| Tmax | 0.08 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell me... | 30624919 |
| Metabotropic glutamate receptor 5 | IC50 | = | 4.1 | nM | 8.39 | Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cel... | 30624919 |
| Cytochrome P450 1A2 | IC50 | = | 4520.0 | nM | 5.34 | Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substra... | 30624919 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 12290.0 | nM | 4.91 | Inhibition of NaV1.5 (unknown origin) | 30624919 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 16230.0 | nM | 4.79 | Inhibition of Cav1.2 (unknown origin) | 30624919 |
Literature References
Data from ChEMBL 36 via Core Engine