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Compound Detail

CHEMBL3889667

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CN(C)c1nc(C(=O)NC2(c3ccc(C(F)(F)F)c(F)c3)CC2)cc(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3889667
Phase Preclinical
Structure Type MOL
InChI Key HHNSDGKEUZAJEJ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
2.41
ALogP
4
HBA
2
HBD
78.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F4N4O2
MW 384.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

Ki 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase
CHEMBL3091263
 Ki 9.1 9.04 0.8 3
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 Ki 9.05 9.035 0.9 2
Unchecked
CHEMBL612545
 Ki 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.8 nM 9.1 Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cA... 28105267
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.8 nM 9.1 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -
Unchecked Ki = 0.9 nM 9.05 Inhibition of human PDE2 using FAM-labeled cAMP as substrate after 60 mins in pr... 28105267
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.9 nM 9.05 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.96 nM 9.02 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 1.2 nM 8.92 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -

Literature References

PubMed DOI Target Context # Activities
28105267 10.1021/acsmedchemlett.6b00514 Unchecked 1
28105267 10.1021/acsmedchemlett.6b00514 GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase 1

Data from ChEMBL 36 via Core Engine