Compound Detail
CHEMBL3122212
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Basic Information
| ChEMBL ID | CHEMBL3122212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDLSKDOSNKLEAQ-UHFFFAOYSA-N |
6
Targets
7
Activities
3
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.71
ALogP
7
HBA
0
HBD
78.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.37
Ki 2 meas. best 9.05
Kd 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cynomolgus monkey CHEMBL613847 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 9.31 | 9.31 | 0.5 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.98 | 8.98 | 1.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL2564 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
| Metabotropic glutamate receptor 1 CHEMBL3772 | IC50 | 4.52 | 4.52 | 30500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.7 | mL.min-1.kg-1 | Homo sapiens |
| F | 67.0 | % | Macaca mulatta |
| F | 28.0 | % | Rattus norvegicus |
| Fu | 0.064 | - | Macaca mulatta |
| Fu | 0.097 | - | Rattus norvegicus |
| Fu | 0.091 | - | Rattus norvegicus |
| T1/2 | 1.4 | hr | Macaca mulatta |
| T1/2 | 0.31 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cynomolgus monkey | IC50 | = | 0.43 | nM | 9.37 | In vivo mGluR5 receptor occupancy in cynomolgus monkey assessed as inhibition of... | 24392688 |
| Rattus norvegicus | Kd | = | 0.49 | nM | 9.31 | Binding affinity to mGluR5 receptor in sc dosed Sprague-Dawley rat | 24392688 |
| Metabotropic glutamate receptor 5 | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1... | 24392688 |
| Rattus norvegicus | IC50 | = | 1.04 | nM | 8.98 | In vivo mGluR5 receptor occupancy in sc dosed Sprague-Dawley rat brain assessed ... | 24392688 |
| Metabotropic glutamate receptor 5 | IC50 | = | 2.5 | nM | 8.6 | Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed ... | 24392688 |
| Adenosine receptor A2a | Ki | = | 6100.0 | nM | 5.21 | Binding affinity to adenosine A2A receptor (unknown origin) | 24392688 |
| Metabotropic glutamate receptor 1 | IC50 | = | 30500.0 | nM | 4.52 | Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assesse... | 24392688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24392688 | 10.1021/jm401622k | Rattus norvegicus | 8 |
| 24392688 | 10.1021/jm401622k | ADMET | 8 |
| 24392688 | 10.1021/jm401622k | Cynomolgus monkey | 7 |
| 24392688 | 10.1021/jm401622k | Rhesus monkey | 4 |
| 24392688 | 10.1021/jm401622k | Plasma | 3 |
| 24392688 | 10.1021/jm401622k | Metabotropic glutamate receptor 1 | 3 |
| 24392688 | 10.1021/jm401622k | Metabotropic glutamate receptor 5 | 2 |
| 24392688 | 10.1021/jm401622k | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 24392688 | 10.1021/jm401622k | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 24392688 | 10.1021/jm401622k | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 24392688 | 10.1021/jm401622k | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B | 1 |
| 24392688 | 10.1021/jm401622k | 3',5'-cyclic-AMP phosphodiesterase 7B | 1 |
| 24392688 | 10.1021/jm401622k | Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha | 1 |
| 24392688 | 10.1021/jm401622k | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 24392688 | 10.1021/jm401622k | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 24392688 | 10.1021/jm401622k | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 24392688 | 10.1021/jm401622k | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 24392688 | 10.1021/jm401622k | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 1 |
| 24392688 | 10.1021/jm401622k | Brain | 1 |
| 28817277 | 10.1021/acs.jmedchem.7b00604 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine