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Compound Detail

CHEMBL370962

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COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370962
Phase Preclinical
Structure Type MOL
InChI Key MYTWFJKBZGMYCS-NQIIRXRSSA-N
2
Targets
20
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.23
ALogP
8
HBA
2
HBD
102.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O4
MW 476.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.39

Activity Summary

IC50 20 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 10.52 8.6867 0.0 15
Unchecked
CHEMBL612545
 IC50 8.7 8.552 2.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 219.0 mL.min-1.kg-1 Homo sapiens
T1/2 0.05 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 0.03 nM 10.52 Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by sc... 29601185
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 0.5 nM 9.3 Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21... 28574706
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 0.86 nM 9.07 Inhibition of PDE2A (unknown origin) 28759228
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 PDE2 Inhibition In Vitro Assay: Assay: PDE2A is assayed with FL-cAMP as substrat... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Measurement of PDE2 Inhibition In Vitro: r-hPDE2A (Accession No. NM_002599, Homo... -
Unchecked IC50 = 2.0 nM 8.7 Inhibition of pig/bovine heart myocardium PDE2 after 15 mins by scintillation pr... 24189054
Unchecked IC50 = 2.0 nM 8.7 Inhibition of bovine PDE2 -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Inhibition of PDE2a (unknown origin) using cAMP as substrate after 30 mins by Sc... 28165743
Unchecked IC50 = 2.0 nM 8.7 Displacement of [3H]-cAMP from PDE2 derived form bovine heart incubated for 15 m... 35144038
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Inhibition of cGMP stimulated human PDE2A -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
Unchecked IC50 = 4.7 nM 8.33 Inhibition of PDE2 derived from bovine heart by scintillation counter analysis 34019396
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Inhibition of human His-tagged PDE2A catalytic domain (578 to 919 residues) expr... 26908025
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Inhibition of PDE2 (unknown origin) using [3H]cAMP as substrate measured after 3... 30554955
Unchecked IC50 = 4.7 nM 8.33 Inhibition of PDE2 (unknown origin) 29174506
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Inhibition of PDE2A (unknown origin) using [3H]cGMP as substrate after 30 mins b... 28796496
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Inhibition of PDE2A (unknown origin) 28574706
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.7 nM 8.33 Inhibition of human phosphodiesterase 2 15887951
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.8 nM 8.32 Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate meas... 30554955
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8.4 nM 8.08 Inhibition of PDE2A (unknown origin) 38614063

Literature References

PubMed DOI Target Context # Activities
28574706 10.1021/acs.jmedchem.7b00397 Unchecked 10
29601185 10.1021/acs.jmedchem.8b00116 Liver 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
24189054 10.1016/j.bmcl.2013.10.014 Unchecked 3
31035240 10.1016/j.ejmech.2019.04.020 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 3
31035240 10.1016/j.ejmech.2019.04.020 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 3
31035240 10.1016/j.ejmech.2019.04.020 cGMP-dependent 3',5'-cyclic phosphodiesterase 3
31035240 10.1016/j.ejmech.2019.04.020 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 3
28574706 10.1021/acs.jmedchem.7b00397 Liver 2
28574706 10.1021/acs.jmedchem.7b00397 cGMP-dependent 3',5'-cyclic phosphodiesterase 2
30554955 10.1016/j.bmcl.2018.12.018 cGMP-dependent 3',5'-cyclic phosphodiesterase 2
28105267 10.1021/acsmedchemlett.6b00514 Unchecked 2
30554955 10.1016/j.bmcl.2018.12.018 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
28105267 10.1021/acsmedchemlett.6b00514 cGMP-specific 3',5'-cyclic phosphodiesterase 1
28105267 10.1021/acsmedchemlett.6b00514 3',5'-cyclic-AMP phosphodiesterase 7B 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.1039/C5MD00419E Unchecked 1
25221665 10.1021/ml500262u Nucleic Acid 1

Data from ChEMBL 36 via Core Engine