Compound Detail
CHEMBL313041
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Basic Information
| ChEMBL ID | CHEMBL313041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRBFFQVXMIGKST-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.12
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.522 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | Ki | = | 6.3 | nM | 8.2 | Inhibition of human recombinant PDE4D3 | 19256502 |
| Phosphodiesterase 4 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory activity against phosphodiesterase 4 carried out in the cytosol of hu... | 12036361 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 213.0 | nM | 6.67 | Inhibition of PDE4D2 by rapid fluorescence based assay | 19014888 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 250.0 | nM | 6.6 | Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis | 19256502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19256502 | 10.1021/jm8010993 | Mus musculus | 6 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent dopamine transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent serotonin transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent noradrenaline transporter | 2 |
| 19256502 | 10.1021/jm8010993 | Sodium-dependent dopamine transporter | 2 |
| 19256502 | 10.1021/jm8010993 | Sodium-dependent serotonin transporter | 2 |
| 19256502 | 10.1021/jm8010993 | Sodium-dependent noradrenaline transporter | 2 |
| 12036361 | 10.1021/jm0110338 | Phosphodiesterase 4 | 1 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 19256502 | 10.1021/jm8010993 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 19256502 | 10.1021/jm8010993 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 19256502 | 10.1021/jm8010993 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 19256502 | 10.1021/jm8010993 | ADMET | 1 |
| 19256502 | 10.1021/jm8010993 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine