Compound Detail
CHEMBL1780087
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COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
Basic Information
| ChEMBL ID | CHEMBL1780087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIXSNHCNCSMFBT-RTBURBONSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
1
Known Names
Molecular Properties
442.6
MW (Da)
1.80
ALogP
7
HBA
2
HBD
105.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B CHEMBL4408 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 63.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.2583 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B | IC50 | = | 13.0 | nM | 7.89 | Inhibition of PDE8B | 21459572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459572 | 10.1016/j.bmcl.2011.03.022 | Liver microsomes | 2 |
| 21459572 | 10.1016/j.bmcl.2011.03.022 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B | 1 |
Data from ChEMBL 36 via Core Engine