Compound Detail
CHEMBL102741
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Basic Information
| ChEMBL ID | CHEMBL102741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTAREIVODMENMP-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.3
MW (Da)
5.19
ALogP
3
HBA
1
HBD
61.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2016.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 668.7 | ng.hr.mL-1 | Mus musculus |
| CL | 8.333 | mL.min-1.kg-1 | Mus musculus |
| F | 33.0 | % | Mus musculus |
| T1/2 | 5.1 | hr | Mus musculus |
| T1/2 | 3.7 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of phosphodiesterase type IV (PDE4) activity | 9873675 |
| Phosphodiesterase 4 | Ki | = | 60.0 | nM | 7.22 | Affinity for rolipram binding site of phosphodiesterase type IV (PDE4) | 9873675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873675 | 10.1016/s0960-894x(98)00572-1 | Mus musculus | 10 |
| 9873675 | 10.1016/s0960-894x(98)00572-1 | Phosphodiesterase 4 | 2 |
| 9873675 | 10.1016/s0960-894x(98)00572-1 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine