Compound Detail
CHEMBL4644211
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CC[C@@]12C=C(CO/C(=N/c3cccc(F)c3)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Basic Information
| ChEMBL ID | CHEMBL4644211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INJGVYQYSAACJC-IXUGJBATSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
6.79
ALogP
5
HBA
0
HBD
29.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421 | IC50 | 4.51 | 4.51 | 30660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | IC50 | = | 30660.0 | nM | 4.51 | Inhibition of PDE1A (unknown origin) | 31859156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31859156 | 10.1016/j.bmcl.2019.05.052 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | 1 |
Data from ChEMBL 36 via Core Engine