Compound Detail
CHEMBL2172375
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Basic Information
| ChEMBL ID | CHEMBL2172375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWWNJXWEOLLKJT-WKILWMFISA-N |
4
Targets
5
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
4.53
ALogP
4
HBA
1
HBD
86.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 7.39 | 7.39 | 41.0 | 2 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 672659.92 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.22 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 8300.0 | nM | Rattus norvegicus |
| F | 92.0 | % | Rattus norvegicus |
| F | 92.1 | % | Rattus norvegicus |
| T1/2 | 193.33 | hr | Rattus norvegicus |
| T1/2 | 86.33 | hr | Rattus norvegicus |
| Tmax | 25.0 | 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 | = | 41.0 | nM | 7.39 | Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by sc... | 22889281 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human PDE4D | 26288344 |
| Phosphodiesterase 4 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of PDE4 in human PBMC assessed as inhibition of LPS-induced TNFalpha ... | 22889281 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 93.0 | nM | 7.03 | Inhibition of human PDE4B-mediated [3H]CAMP hydrolysis after 30 to 60 mins by sc... | 22889281 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by sc... | 22889281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26288344 | 10.1021/acs.jmedchem.5b00902 | Rattus norvegicus | 10 |
| 26288344 | 10.1021/acs.jmedchem.5b00902 | No relevant target | 2 |
| 22889281 | 10.1021/jm300459a | ADMET | 1 |
| 22889281 | 10.1021/jm300459a | No relevant target | 1 |
| 22889281 | 10.1021/jm300459a | Phosphodiesterase 4 | 1 |
| 22889281 | 10.1021/jm300459a | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 22889281 | 10.1021/jm300459a | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 22889281 | 10.1021/jm300459a | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 22889281 | 10.1021/jm300459a | Rattus norvegicus | 1 |
| 26288344 | 10.1021/acs.jmedchem.5b00902 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine