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Compound Detail

CHEMBL3980015

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C[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 CHEMBL3980015
Phase Preclinical
Structure Type MOL
InChI Key HIXHPTMNHXGXPS-SECBINFHSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.94
ALogP
5
HBA
2
HBD
78.1
PSA (Ų)
0.77
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 C16H17F3N4O2S
MW 386.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

Ki 6 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 Ki 9.49 9.29 0.3 2
Unchecked
CHEMBL612545
 Ki 9.49 9.49 0.3 1
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase
CHEMBL3091263
 Ki 9.24 9.23 0.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.32 nM 9.49 Inhibition of human PDE2 using FAM-labeled cAMP as substrate after 60 mins in pr... 28105267
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.32 nM 9.49 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.57 nM 9.24 Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cA... 28105267
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.57 nM 9.24 PDE2 Assay A: 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 B: The activity of the compounds in accordance with the present inven... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.82 nM 9.09 PDE2 Assay B: 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