Compound Detail
CHEMBL139998
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Basic Information
| ChEMBL ID | CHEMBL139998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKZZMQVISNQMRD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
491.9
MW (Da)
3.21
ALogP
10
HBA
2
HBD
124.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 29.0 | % | Rattus norvegicus |
| F | 42.0 | % | Canis lupus familiaris |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of Phosphodiesterase 5 from human platelets | 12570368 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human Phosphodiesterase 5; IC50 range 0.03-0.3 nM | 15837329 |
| Unchecked | EC50 | = | 13.0 | nM | 7.89 | Relaxant effect mediated by PDE5 inhibition in rabbit corpus cavernosum | 12570368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570368 | 10.1021/jm0256068 | Unchecked | 5 |
| 12570368 | 10.1021/jm0256068 | ADMET | 2 |
| 12570368 | 10.1021/jm0256068 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12570368 | 10.1021/jm0256068 | Phosphodiesterase 3 and 5 (PDE3 and PDE5) | 1 |
| 12570368 | 10.1021/jm0256068 | Oryctolagus cuniculus | 1 |
| 12570368 | 10.1021/jm0256068 | Rattus norvegicus | 1 |
| 12570368 | 10.1021/jm0256068 | Canis familiaris | 1 |
| 15837329 | 10.1016/j.bmcl.2005.02.090 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine