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Compound Detail

CHEMBL439809

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

Basic Information

ChEMBL ID CHEMBL439809
Phase Preclinical
Structure Type MOL
InChI Key MYLOBMKMTNGKLK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
0.35
ALogP
9
HBA
1
HBD
122.0
PSA (Ų)
0.77
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 C16H23N5O4S
MW 381.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2094267
 IC50 5.73 5.73 1850.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.57 5.57 2700.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.16 5.16 6900.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1850.0 nM 5.73 Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... 8120866
Adenosine receptor A1 IC50 = 2700.0 nM 5.57 Inhibition of adenosine binding to A1 receptor of rat brain homogenates 8120866
Phosphodiesterase 4 IC50 = 6900.0 nM 5.16 Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... 8120866
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 38000.0 nM 4.42 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