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Compound Detail

CHEMBL4278136

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Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278136
Phase Preclinical
Structure Type MOL
InChI Key LFVBPBWMEWDRAV-DNVCBOLYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
2.85
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2S
MW 365.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 8.06
EC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.06 8.06 8.7 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL4567
 EC50 7.15 7.15 71.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 6.76 6.76 173.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 8.68 nM 8.06 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase EC50 = 71.0 nM 7.15 Inhibition of PDE5 in Wistar rat mesentric arteries assessed as inhibition of ph... 30245400
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 173.0 nM 6.76 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 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