Compound Detail
CHEMBL5198935
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Basic Information
| ChEMBL ID | CHEMBL5198935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVOZYMPVGIVNJX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5222242 |
| Active Moiety | CHEMBL5222242 |
3
Targets
3
Activities
2
Assay Types
11
PK Parameters
11
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.61
ALogP
4
HBA
2
HBD
71.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL5169102 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 61.0 | % | Rattus norvegicus |
| F | 80.0 | % | Canis lupus familiaris |
| Fu | 0.2 | - | Rattus norvegicus |
| Fu | 0.34 | - | Homo sapiens |
| Fu | 0.41 | - | Mus musculus |
| Fu | 0.43 | - | Canis lupus familiaris |
| Fu | 0.42 | - | Macaca mulatta |
| MRT | 1.9 | hr | Rattus norvegicus |
| MRT | 4.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | IC50 | = | 15.0 | nM | 7.82 | Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-c... | 36475653 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | EC50 | = | 1000.0 | nM | 6.0 | Inhibition of mouse PDE9A expressed in recombinant CHO cells coexpressing solubl... | 36475653 |
| Cytochrome P450 2C9 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by ... | 36475653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36475653 | 10.1021/acs.jmedchem.2c01267 | ADMET | 18 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Unchecked | 13 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 5 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | No relevant target | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Cytochrome P450 1A2 | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Cytochrome P450 2C8 | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Cytochrome P450 2D6 | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Cytochrome P450 3A4 | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Cytochrome P450 2C9 | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36475653 | 10.1021/acs.jmedchem.2c01267 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine