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Compound Detail

CHEMBL4288354

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CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288354
Phase Preclinical
Structure Type MOL
InChI Key VJRFKHSBKSOGIJ-SUMWQHHRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
4.29
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16BrN3O2S
MW 430.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.8 6.8 160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 160.0 nM 6.8 Inhibition of PDE5 (unknown origin) 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 160.0 nM 6.8 Inhibition of human PDE5A using FL-cGMP as substrate incubated for 1.5 hrs by IM... 33412421

Literature References

PubMed DOI Target Context # Activities
30245400 10.1016/j.ejmech.2018.09.028 cGMP-specific 3',5'-cyclic phosphodiesterase 1
33412421 10.1016/j.ejmech.2020.113123 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine