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Compound Detail

CHEMBL5946890

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

Basic Information

ChEMBL ID CHEMBL5946890
Phase Preclinical
Structure Type MOL
InChI Key LSKCKQIUJKMYCY-SECBINFHSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
2.35
ALogP
4
HBA
2
HBD
78.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17F3N4O2
MW 354.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

Ki 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 Ki 8.7 8.67 2.0 2
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase
CHEMBL3091263
 Ki 8.6 8.575 2.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 2.0 nM 8.7 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 2.3 nM 8.64 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 2.5 nM 8.6 PDE2 Assay A: The activity of the compounds in accordance with the present inven... -
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase Ki = 2.8 nM 8.55 PDE2 Assay B: The activity of the compounds in accordance with the present inven... -

Data from ChEMBL 36 via Core Engine