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Compound Detail

CHEMBL18745

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CCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18745
Phase Preclinical
Structure Type MOL
InChI Key DYIUKMSMAJWWAT-NEPJUHHUSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.72
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.85
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 C17H25N5O
MW 315.42
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.0 8.0 10.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 8.0 8.0 10.0 2
Phosphodiesterase 1
CHEMBL2097166
 IC50 7.44 7.44 36.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3774
 IC50 7.44 7.44 36.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.32 5.32 4800.0 1
Phosphodiesterase 3
CHEMBL2094125
 IC50 4.92 4.92 12000.0 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL3477
 IC50 4.92 4.92 12000.0 1
Phosphodiesterase 3B
CHEMBL5129
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiest... 9990447
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... 9216839
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of PDE5 (unknown origin) 24856068
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 36.0 nM 7.44 Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiest... 9990447
Phosphodiesterase 1 IC50 = 36.0 nM 7.44 Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... 9216839
Phosphodiesterase 4 IC50 = 4800.0 nM 5.32 Inhibition of canine kidney Phosphodiesterase 4 (PDE4) 9216839
Phosphodiesterase 3 IC50 = 12000.0 nM 4.92 Optimum inhibitory concentration required to inhibit cGMP specific phosphodieste... 9990447
Phosphodiesterase 3B IC50 = 12000.0 nM 4.92 Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine hear... 9216839
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 12000.0 nM 4.92 Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2) 9216839

Literature References

PubMed DOI Target Context # Activities
9990447 10.1016/s0960-894x(98)00681-7 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
9990447 10.1016/s0960-894x(98)00681-7 Phosphodiesterase 3 1
9990447 10.1016/s0960-894x(98)00681-7 cGMP-specific 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 Phosphodiesterase 1 1
9216839 10.1021/jm9608467 Phosphodiesterase 3B 1
9216839 10.1021/jm9608467 cGMP-specific 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 Phosphodiesterase 4 1
9216839 10.1021/jm9608467 Rattus norvegicus 1
24856068 10.1016/j.bmcl.2014.05.004 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine