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Compound Detail

CHEMBL4544782

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COc1cc2nc(Nc3cccc(S(N)(=O)=O)c3)nc(NCc3ccccc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544782
Phase Preclinical
Structure Type MOL
InChI Key SKQQFYBRQDSBKR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
3.65
ALogP
8
HBA
3
HBD
128.5
PSA (Ų)
0.36
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 C23H23N5O4S
MW 465.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.41

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
CHEMBL4567
 IC50 6.66 6.66 218.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 218.0 nM 6.66 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