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Compound Detail

CHEMBL3793675

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C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793675
Phase Preclinical
Structure Type MOL
InChI Key NXSZULOVDUOZKO-GYTPSKCOSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

616.8
MW (Da)
7.95
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H52O6
MW 616.84
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 2.99

Activity Summary

IC50 4 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.61 6.61 245.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 5.58 5.58 2629.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.42 5.42 3810.0 1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 5.32 5.32 4830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 245.0 nM 6.61 Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) usin... 26978121
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 2629.0 nM 5.58 Inhibition of PDE1B2 catalytic domain (10 to 487 residues) (unknown origin) usin... 26978121
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 3810.0 nM 5.42 Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) usi... 26978121
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 4830.0 nM 5.32 Inhibition of PDE9A2 catalytic domain (181 to 506 residues) (unknown origin) usi... 26978121

Literature References

PubMed DOI Target Context # Activities
26978121 10.1016/j.ejmech.2015.12.002 Unchecked 5
26978121 10.1016/j.ejmech.2015.12.002 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
26978121 10.1016/j.ejmech.2015.12.002 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
26978121 10.1016/j.ejmech.2015.12.002 cGMP-specific 3',5'-cyclic phosphodiesterase 1
26978121 10.1016/j.ejmech.2015.12.002 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
26978121 10.1016/j.ejmech.2015.12.002 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
26978121 10.1016/j.ejmech.2015.12.002 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine