Compound Detail
CHEMBL4527894
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Basic Information
| ChEMBL ID | CHEMBL4527894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIDQRHGTWLIKKZ-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
12
PK Parameters
18
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
4.18
ALogP
3
HBA
1
HBD
54.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' CHEMBL3977 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6213.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6276.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8388.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8458.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6465.51 | nM | Rattus norvegicus |
| F | 68.3 | % | Rattus norvegicus |
| MRT | 0.92 | hr | Rattus norvegicus |
| MRT | 2.5 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| T1/2 | 0.94 | hr | Rattus norvegicus |
| Tmax | 1.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substra... | 31099559 |
| Phosphodiesterase 4 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of PDE4 in human PBMC assessed as reduction in LPS-stimulated TNFalph... | 31099559 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 920.0 | nM | 6.04 | Inhibition of recombinant human PDE10A catalytic domain using [3H]cGMP or [3H]cA... | 31099559 |
| Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of recombinant human full length N-terminal GST-tagged PDE6C expresse... | 31099559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31099559 | 10.1021/acs.jmedchem.9b00518 | ADMET | 19 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Mus musculus | 13 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Unchecked | 9 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | D(2) dopamine receptor | 2 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | D(1A) dopamine receptor | 2 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | 1 |
| 31099559 | 10.1021/acs.jmedchem.9b00518 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine