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Compound Detail

CHEMBL5178863

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NS(=O)(=O)c1cccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178863
Phase Preclinical
Structure Type MOL
InChI Key NZMOAKJQDZKOGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.10
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N6O2S
MW 488.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 220.0 nM 6.66 Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by li... 36450167

Literature References

PubMed DOI Target Context # Activities
36450167 10.1016/j.bmc.2022.117092 cGMP-specific 3',5'-cyclic phosphodiesterase 2
36450167 10.1016/j.bmc.2022.117092 Unchecked 2
36450167 10.1016/j.bmc.2022.117092 No relevant target 2

Data from ChEMBL 36 via Core Engine