Compound Detail
CHEMBL4292970
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CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1
Basic Information
| ChEMBL ID | CHEMBL4292970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXRCTQYKTXQWTH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.59
ALogP
7
HBA
1
HBD
93.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.28 | 7.28 | 52.5 | 1 |
| Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' CHEMBL3977 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 6.2 | 6.2 | 634.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 52.5 | nM | 7.28 | Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... | 30245400 |
| Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | IC50 | = | 288.0 | nM | 6.54 | Inhibition of full length recombinant human N-terminal GST-tagged PDE6C expresse... | 30245400 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 634.0 | nM | 6.2 | Inhibition of full length recombinant human N-terminal GST-tagged PDE11A4 expres... | 30245400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30245400 | 10.1016/j.ejmech.2018.09.028 | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | Unchecked | 2 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine