Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4059831

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059831
Phase Preclinical
Structure Type MOL
InChI Key CXEGBNQZVKLHTO-OAHLLOKOSA-N
3
Targets
4
Activities
1
Assay Types
13
PK Parameters
17
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.82
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N4O2
MW 378.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.85

Activity Summary

IC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.62 7.62 24.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.38 5.38 4200.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.13 5.13 7400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 132.6 ng.hr.mL-1 Mus musculus
AUC 58.7 ng.hr.mL-1 Rattus norvegicus
CL 43.2 mL.min-1.kg-1 Mus musculus
CL 43.9 mL.min-1.kg-1 Rattus norvegicus
CL 27.0 mL.min-1.g-1 Mus musculus
CL 36.0 mL.min-1.g-1 Rattus norvegicus
CL 1.0 mL.min-1.g-1 Homo sapiens
Cmax 118.41 nM Mus musculus
Cmax 42.02 nM Rattus norvegicus
F 33.9 % Mus musculus
F 15.4 % Rattus norvegicus
Tmax 0.7 hr Mus musculus
Tmax 1.7 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 = 24.0 nM 7.62 Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall ... 28759228
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 24.0 nM 7.62 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 4200.0 nM 5.38 Inhibition of recombinant human N-terminal GST-tagged PDE3A (669 to 1141 residue... 28759228
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 7400.0 nM 5.13 Inhibition of recombinant human PDE10A2 expressed in African green monkey COS7 c... 28759228

Literature References

PubMed DOI Target Context # Activities
28759228 10.1021/acs.jmedchem.7b00709 Mus musculus 10
28759228 10.1021/acs.jmedchem.7b00709 Unchecked 10
28759228 10.1021/acs.jmedchem.7b00709 Rattus norvegicus 6
28759228 10.1021/acs.jmedchem.7b00709 ADMET 3
28759228 10.1021/acs.jmedchem.7b00709 Liver 3
28759228 10.1021/acs.jmedchem.7b00709 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
28759228 10.1021/acs.jmedchem.7b00709 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
28759228 10.1021/acs.jmedchem.7b00709 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
28759228 10.1021/acs.jmedchem.7b00709 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
28759228 10.1021/acs.jmedchem.7b00709 3',5'-cyclic-AMP phosphodiesterase 7B 1
28759228 10.1021/acs.jmedchem.7b00709 Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta 1
28759228 10.1021/acs.jmedchem.7b00709 cGMP-specific 3',5'-cyclic phosphodiesterase 1
28759228 10.1021/acs.jmedchem.7b00709 3',5'-cyclic-AMP phosphodiesterase 4D 1
28759228 10.1021/acs.jmedchem.7b00709 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
28759228 10.1021/acs.jmedchem.7b00709 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
28759228 10.1021/acs.jmedchem.7b00709 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
28759228 10.1021/acs.jmedchem.7b00709 No relevant target 1

Data from ChEMBL 36 via Core Engine