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Compound Detail

CHEMBL4292389

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CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)o3)N2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292389
Phase Preclinical
Structure Type MOL
InChI Key QFMUYNLRTWIZJM-MAUKXSAKSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.37
ALogP
3
HBA
1
HBD
69.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 8.4
EC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 8.4 8.4 4.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.98 7.98 10.5 1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 7.21 7.21 62.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL4567
 EC50 6.72 6.72 191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 4.0 nM 8.4 Inhibition of full length recombinant human N-terminal GST-tagged PDE11A4 expres... 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.5 nM 7.98 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 30245400
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 62.0 nM 7.21 Inhibition of full length recombinant human N-terminal GST-tagged PDE6C expresse... 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase EC50 = 191.0 nM 6.72 Inhibition of PDE5 in Wistar rat mesentric arteries assessed as inhibition of ph... 30245400

Literature References

PubMed DOI Target Context # Activities
30245400 10.1016/j.ejmech.2018.09.028 cGMP-specific 3',5'-cyclic phosphodiesterase 4
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

Data from ChEMBL 36 via Core Engine