Compound Detail
CHEMBL150093
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CCOC(CN1CCN(S(=O)(=O)c2ccc3ncnc(N(C)c4ccccc4)c3c2)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL150093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBRKOIZQTQAUQA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
4.48
ALogP
7
HBA
0
HBD
78.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 1 CHEMBL2095150 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 1 | Ki | = | 4000.0 | nM | 5.4 | Binding affinity for [Ca(2+)]/calmodulin dependent phosphodiesterase PDE 1 of hu... | 2985781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2985781 | 10.1021/jm50001a001 | Phosphodiesterase 1 | 1 |
| 2985781 | 10.1021/jm50001a001 | Phosphodiesterase 3 | 1 |
Data from ChEMBL 36 via Core Engine