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Compound Detail

CHEMBL168949

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CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168949
Phase Preclinical
Structure Type MOL
InChI Key AIVNVMRJLJHFCU-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
1.68
ALogP
8
HBA
1
HBD
112.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N6O4S
MW 474.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

IC50 9 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.22 8.5233 0.6 6
Phosphodiesterase 1
CHEMBL2095150
 IC50 6.52 6.52 300.0 1
Phosphodiesterase 1
CHEMBL2097166
 IC50 6.52 6.52 300.0 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.6 nM 9.22 Inhibition of Phosphodiesterase 5 11958981
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.6026 nM 9.22 Inhibition of PDE5 18656371
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Inhibition of phosphodiesterase 5 15993055
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of recombinant human PDE5A1 catalytic domain (535 to 860 residues) ex... 26908025
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of human PDE5A 26908025
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of human His-tagged PDE5A catalytic domain expressed in Escherichia c... 26908025
Phosphodiesterase 1 IC50 = 300.0 nM 6.52 Inhibition of Phosphodiesterase 1 11958981
Phosphodiesterase 1 IC50 = 300.0 nM 6.52 Inhibition of phosphodiesterase 1 15993055
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3800.0 nM 5.42 Inhibition of human His-tagged PDE4B catalytic domain expressed in Escherichia c... 26908025

Literature References

PubMed DOI Target Context # Activities
26908025 10.1021/acs.jmedchem.5b01813 cGMP-specific 3',5'-cyclic phosphodiesterase 3
11958981 10.1016/s0960-894x(02)00030-6 Phosphodiesterase 1 1
11958981 10.1016/s0960-894x(02)00030-6 cGMP-specific 3',5'-cyclic phosphodiesterase 1
11958981 10.1016/s0960-894x(02)00030-6 Phosphodiesterase 3 1
11958981 10.1016/s0960-894x(02)00030-6 Phosphodiesterase 4 1
15993055 10.1016/j.bmcl.2005.05.090 Phosphodiesterase 1 1
15993055 10.1016/j.bmcl.2005.05.090 cGMP-specific 3',5'-cyclic phosphodiesterase 1
18656371 10.1016/j.bmc.2008.07.022 cGMP-specific 3',5'-cyclic phosphodiesterase 1
26908025 10.1021/acs.jmedchem.5b01813 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine