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Compound Detail

CHEMBL282515

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Cn1ccnc1CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282515
Phase Preclinical
Structure Type MOL
InChI Key YZGQJZATJHVGNR-YMLOERMTSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
2.63
ALogP
7
HBA
1
HBD
95.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N6O4
MW 552.64
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.79

Activity Summary

IC50 6 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.15 9.125 0.7 2
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 8.85 8.755 1.4 2
Phosphodiesterase 6
CHEMBL2097163
 IC50 6.9 6.605 125.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.7 nM 9.15 Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpu... 12668004
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.8 nM 9.1 Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpu... 12668004
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 1.4 nM 8.85 Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombina... 12668004
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 2.2 nM 8.66 Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombina... 12668004
Phosphodiesterase 6 IC50 = 125.0 nM 6.9 Inhibitory activity against phosphodiesterase 6 (PDE6) obtained from canine or b... 12668004
Phosphodiesterase 6 IC50 = 494.0 nM 6.31 Inhibitory activity against phosphodiesterase 6 (PDE6) obtained from canine or b... 12668004

Literature References

PubMed DOI Target Context # Activities
12668004 10.1016/s0960-894x(03)00159-8 cGMP-specific 3',5'-cyclic phosphodiesterase 4
12668004 10.1016/s0960-894x(03)00159-8 Phosphodiesterase 6 2
12668004 10.1016/s0960-894x(03)00159-8 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 2
12668004 10.1016/s0960-894x(03)00159-8 Unchecked 2

Data from ChEMBL 36 via Core Engine