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Compound Detail

CHEMBL341866

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CS(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341866
Phase Preclinical
Structure Type MOL
InChI Key XUCABXWAQNABLW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
-0.43
ALogP
9
HBA
1
HBD
122.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N5O4S
MW 353.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2094267
 IC50 6.72 6.72 190.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.54 5.54 2900.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.09 5.09 8100.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 190.0 nM 6.72 Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... 8120866
Adenosine receptor A1 IC50 = 2900.0 nM 5.54 Inhibition of adenosine binding to A1 receptor of rat brain homogenates 8120866
Phosphodiesterase 4 IC50 = 8100.0 nM 5.09 Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... 8120866
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 32000.0 nM 4.5 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 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
8120866 10.1021/jm00030a007 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine