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Compound Detail

CHEMBL3977461

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CC(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 CHEMBL3977461
Phase Preclinical
Structure Type MOL
InChI Key RTAPSDDIHRJROQ-OAHLLOKOSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.57
ALogP
5
HBA
2
HBD
78.1
PSA (Ų)
0.71
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 C18H21F3N4O2S
MW 414.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.24

Activity Summary

Ki 4 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase
CHEMBL3091263
 Ki 9.72 9.7 0.2 3
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 Ki 9.43 9.43 0.4 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 = 0.19 nM 9.72 Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cA... 28105267
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.19 nM 9.72 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 0.22 nM 9.66 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.37 nM 9.43 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