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Compound Detail

CHEMBL144374

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CCCn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144374
Phase Preclinical
Structure Type MOL
InChI Key QWHDPYIUOZKVGZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
1.17
ALogP
7
HBA
1
HBD
87.8
PSA (Ų)
0.87
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 C16H23N5O2
MW 317.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.99

Activity Summary

IC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2094267
 IC50 5.89 5.89 1300.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.66 5.66 2200.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.85 4.85 14000.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1300.0 nM 5.89 Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... 8120866
Adenosine receptor A1 IC50 = 2200.0 nM 5.66 Inhibition of adenosine binding to A1 receptor of rat brain homogenates 8120866
Phosphodiesterase 4 IC50 = 14000.0 nM 4.85 Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... 8120866
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 14000.0 nM 4.85 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
8120866 10.1021/jm00030a007 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine