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Compound Detail

CHEMBL4580973

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CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=NC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580973
Phase Preclinical
Structure Type MOL
InChI Key TUERUXQAQDTRSA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.59
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O2
MW 446.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.14 7.14 72.0 1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 72.0 nM 7.14 Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate meas... 30554955
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 13900.0 nM 4.86 Inhibition of PDE9 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate meas... 30554955

Literature References

PubMed DOI Target Context # Activities
30554955 10.1016/j.bmcl.2018.12.018 Unchecked 3
30554955 10.1016/j.bmcl.2018.12.018 HT-22 1
30554955 10.1016/j.bmcl.2018.12.018 Phosphodiesterase 2 and 5 (PDE2 and PDE5) 1
30554955 10.1016/j.bmcl.2018.12.018 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
30554955 10.1016/j.bmcl.2018.12.018 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
30554955 10.1016/j.bmcl.2018.12.018 cGMP-specific 3',5'-cyclic phosphodiesterase 1
30554955 10.1016/j.bmcl.2018.12.018 Phosphodiesterase 4 1
30554955 10.1016/j.bmcl.2018.12.018 Phosphodiesterase 1 1
30554955 10.1016/j.bmcl.2018.12.018 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine