Compound Detail
CHEMBL1916113
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1916113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGRMMBRYUDVUAI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
4.02
ALogP
5
HBA
0
HBD
52.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 5.3 | 5.3 | 5050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2372.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3638.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 27.0 | % | Rattus norvegicus |
| F | 73.0 | % | Canis lupus familiaris |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 0.7 | nM | 9.15 | Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli u... | 21988093 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 108.0 | nM | 6.97 | Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation... | 21988093 |
| Adenosine receptor A1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of adenosine A1 receptor | 21988093 |
| Adenosine receptor A2a | IC50 | = | 5050.0 | nM | 5.3 | Inhibition of adenosine A2A receptor | 21988093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21988093 | 10.1021/jm2009138 | Rattus norvegicus | 11 |
| 21988093 | 10.1021/jm2009138 | Unchecked | 10 |
| 21988093 | 10.1021/jm2009138 | Mus musculus | 4 |
| 21988093 | 10.1021/jm2009138 | Canis familiaris | 4 |
| 21988093 | 10.1021/jm2009138 | ADMET | 3 |
| 21988093 | 10.1021/jm2009138 | MDCK | 2 |
| 21988093 | 10.1021/jm2009138 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 21988093 | 10.1021/jm2009138 | ATP-dependent translocase ABCB1 | 1 |
| 21988093 | 10.1021/jm2009138 | Adenosine receptor A1 | 1 |
| 21988093 | 10.1021/jm2009138 | Plasma | 1 |
| 21988093 | 10.1021/jm2009138 | Brain | 1 |
| 21988093 | 10.1021/jm2009138 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 21988093 | 10.1021/jm2009138 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | 1 |
| 21988093 | 10.1021/jm2009138 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 21988093 | 10.1021/jm2009138 | Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha | 1 |
| 21988093 | 10.1021/jm2009138 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 21988093 | 10.1021/jm2009138 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 21988093 | 10.1021/jm2009138 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 21988093 | 10.1021/jm2009138 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 21988093 | 10.1021/jm2009138 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 1 |
Data from ChEMBL 36 via Core Engine