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Compound Detail

CHEMBL357851

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Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357851
Phase Preclinical
Structure Type MOL
InChI Key GCYVEOSETMRTFC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
1.00
ALogP
9
HBA
1
HBD
122.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O4S
MW 415.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2094267
 IC50 7.04 7.04 92.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.48 5.48 3300.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 92.0 nM 7.04 Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... 8120866
Phosphodiesterase 4 IC50 = 3300.0 nM 5.48 Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... 8120866
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 3600.0 nM 5.44 Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme... 8120866

Literature References

PubMed DOI Target Context # Activities
8120866 10.1021/jm00030a007 Phosphodiesterase 4 2
8120866 10.1021/jm00030a007 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
8120866 10.1021/jm00030a007 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
8120866 10.1021/jm00030a007 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
8120866 10.1021/jm00030a007 Phosphodiesterase 3 1
8120866 10.1021/jm00030a007 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine