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Compound Detail

CHEMBL3933723

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CC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(SC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3933723
Phase Preclinical
Structure Type MOL
InChI Key GEDIOFTUVMVVFP-GFCCVEGCSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.33
ALogP
5
HBA
2
HBD
78.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N4O2S
MW 400.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

Ki 6 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase
CHEMBL3091263
 Ki 9.29 9.2633 0.5 3
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 Ki 9.16 8.73 0.7 2
Unchecked
CHEMBL612545
 Ki 9.16 9.16 0.7 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 = 0.51 nM 9.29 Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cA... 28105267
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.51 nM 9.29 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.61 nM 9.21 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -
Unchecked Ki = 0.69 nM 9.16 Inhibition of human PDE2 using FAM-labeled cAMP as substrate after 60 mins in pr... 28105267
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.69 nM 9.16 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 5.05 nM 8.3 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