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Compound Detail

CHEMBL2381192

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Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381192
Phase Preclinical
Structure Type MOL
InChI Key SHAVEYUXRBIMLA-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.66
ALogP
7
HBA
0
HBD
64.7
PSA (Ų)
0.51
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 C20H18F3N7
MW 413.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 12 meas. best 8.83
EC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.83 8.7491 1.5 11
Mus musculus
CHEMBL375
 EC50 7.16 6.9833 70.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 77.0 mL.min-1.kg-1 Homo sapiens
CL 145.0 mL.min-1.kg-1 Rattus norvegicus
Fu 0.23 - Homo sapiens
Fu 0.32 - Rattus norvegicus
Fu 0.095 - Rattus norvegicus
Fu 0.17 - Homo sapiens
Fu 0.32 - Rattus norvegicus
Fu 0.095 - Rattus norvegicus
Fu 0.2 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.48 nM 8.83 Scintillation Proximity Assay: In the present assay, the activity of the test su... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.48 nM 8.83 Scintillation Proximity Assay: In the present assay, the activity of the test su... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.6 nM 8.8 Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21... 28574706
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.6 nM 8.8 Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 ... 29293004
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.6 nM 8.8 Inhibition of PDE2 (unknown origin) 35144038
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.67 nM 8.78 Scintillation Proximity Assay: In the present assay, the activity of the test su... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.67 nM 8.78 Scintillation Proximity Assay: In the present assay, the activity of the test su... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Inhibition of recombinant human full length PDE2A3 expressed in insect SF-21 cel... 24189054
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.3 nM 8.64 Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using ... 23651455
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.3 nM 8.64 Inhibition of PDE2A (unknown origin) 34042442
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.3 nM 8.64 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
Mus musculus EC50 = 70.0 nM 7.16 In vivo inhibition of PDE2A in CD-1 mouse assessed as unbound brain concentratio... 28574706
Mus musculus EC50 = 120.0 nM 6.92 In vivo inhibition of PDE2A in CD-1 mouse assessed as unbound brain concentratio... 28574706
Mus musculus EC50 = 136.0 nM 6.87 In vivo inhibition of PDE2A in CD-1 mouse assessed as unbound brain concentratio... 28574706

Literature References

PubMed DOI Target Context # Activities
28574706 10.1021/acs.jmedchem.7b00397 Rattus norvegicus 19
28574706 10.1021/acs.jmedchem.7b00397 Mus musculus 16
24189054 10.1016/j.bmcl.2013.10.014 Unchecked 16
28574706 10.1021/acs.jmedchem.7b00397 Unchecked 14
28574706 10.1021/acs.jmedchem.7b00397 Plasma 7
28574706 10.1021/acs.jmedchem.7b00397 Brain 5
35144038 10.1016/j.ejmech.2022.114170 ADMET 3
23651455 10.1021/jm400312y Plasma 2
28574706 10.1021/acs.jmedchem.7b00397 ADMET 2
28574706 10.1021/acs.jmedchem.7b00397 Liver 2
23651455 10.1021/jm400312y ADMET 2
28574706 10.1021/acs.jmedchem.7b00397 ATP-dependent translocase ABCB1 1
28574706 10.1021/acs.jmedchem.7b00397 Cytochrome P450 1A2 1
28574706 10.1021/acs.jmedchem.7b00397 Cytochrome P450 2C8 1
28574706 10.1021/acs.jmedchem.7b00397 Cytochrome P450 2C9 1
28574706 10.1021/acs.jmedchem.7b00397 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
28574706 10.1021/acs.jmedchem.7b00397 Cytochrome P450 3A4 1
24189054 10.1016/j.bmcl.2013.10.014 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
23651455 10.1021/jm400312y cGMP-dependent 3',5'-cyclic phosphodiesterase 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine