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Compound Detail

CHEMBL18744

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CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18744
Phase Preclinical
Structure Type MOL
InChI Key LJFIYGMHKTXCBP-MNOVXSKESA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.18
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N5O
MW 301.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.27

Activity Summary

IC50 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3774
 IC50 7.85 7.85 14.0 1
Phosphodiesterase 1
CHEMBL2097166
 IC50 7.82 7.82 15.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.3 7.3 50.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 7.3 7.3 50.0 2
Phosphodiesterase 3
CHEMBL2094125
 IC50 4.82 4.82 15000.0 1
Phosphodiesterase 3B
CHEMBL5129
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 14.0 nM 7.85 Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiest... 9990447
Phosphodiesterase 1 IC50 = 15.0 nM 7.82 Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... 9216839
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 50.0 nM 7.3 Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiest... 9990447
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 50.0 nM 7.3 Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... 9216839
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 50.0 nM 7.3 Inhibition of PDE5 (unknown origin) 24856068
Phosphodiesterase 3 IC50 = 15000.0 nM 4.82 Optimum inhibitory concentration required to inhibit cGMP specific phosphodieste... 9990447
Phosphodiesterase 3B IC50 = 15000.0 nM 4.82 Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine hear... 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
24856068 10.1016/j.bmcl.2014.05.004 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine