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Compound Detail

CHEMBL3092561

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Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092561
Phase Preclinical
Structure Type MOL
InChI Key YTHKCXNSTDQKHK-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.05
ALogP
8
HBA
0
HBD
77.5
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 C19H17F3N8
MW 414.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

IC50 5 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.05 8.038 8.9 5

Pharmacokinetic Data

Parameter Value Units Species
CL 33.0 mL.min-1.kg-1 Homo sapiens
CL 30.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 9.0 nM 8.05 Inhibition of recombinant human full length PDE2A3 expressed in insect SF-21 cel... 24189054
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8.9 nM 8.05 Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21... 28574706
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 9.0 nM 8.05 Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 ... 29293004
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 9.54 nM 8.02 Scintillation Proximity Assay: In the present assay, the activity of the test su... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 9.54 nM 8.02 Scintillation Proximity Assay: In the present assay, the activity of the test su... -

Literature References

PubMed DOI Target Context # Activities
24189054 10.1016/j.bmcl.2013.10.014 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
28574706 10.1021/acs.jmedchem.7b00397 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
28574706 10.1021/acs.jmedchem.7b00397 Liver 1
28574706 10.1021/acs.jmedchem.7b00397 ATP-dependent translocase ABCB1 1
29293004 10.1021/acs.jmedchem.7b01466 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
29293004 10.1021/acs.jmedchem.7b01466 Liver 1
29293004 10.1021/acs.jmedchem.7b01466 ADMET 1

Data from ChEMBL 36 via Core Engine