Compound Detail
CHEMBL4638644
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C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2[nH]ncc2c1
Basic Information
| ChEMBL ID | CHEMBL4638644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXUUMUHNWGRMLN-LLVKDONJSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
2.55
ALogP
7
HBA
4
HBD
133.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.0484 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10040.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.7233 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | IC50 | = | 1.8 | nM | 8.74 | Inhibition of PDE9A (unknown origin) | 32527553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32527553 | 10.1016/j.bmcl.2020.127254 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 4 |
| 32527553 | 10.1016/j.bmcl.2020.127254 | ADMET | 4 |
| 32527553 | 10.1016/j.bmcl.2020.127254 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine