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Compound Detail

CHEMBL4284224

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CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284224
Phase Preclinical
Structure Type MOL
InChI Key VKKJMPZSQBNIOL-APWZRJJASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.62
ALogP
3
HBA
1
HBD
69.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3
MW 363.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.57

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 8.0 8.0 10.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.56 7.56 27.6 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 6.1 6.1 802.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 10.0 nM 8.0 Inhibition of full length recombinant human N-terminal GST-tagged PDE6C expresse... 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 27.6 nM 7.56 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 30245400
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 802.0 nM 6.1 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

Data from ChEMBL 36 via Core Engine