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Compound Detail

CHEMBL4450878

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COc1cc2nc(Nc3cccc(S(N)(=O)=O)c3)nc(NCc3cccs3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450878
Phase Preclinical
Structure Type MOL
InChI Key GSMZVFVZMXTCLL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.71
ALogP
9
HBA
3
HBD
128.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O4S2
MW 471.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.93

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL4567
 IC50 6.26 6.26 555.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 555.0 nM 6.26 Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins b... 30509781

Literature References

PubMed DOI Target Context # Activities
30509781 10.1016/j.bmcl.2018.11.043 Unchecked 1
30509781 10.1016/j.bmcl.2018.11.043 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine