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Compound Detail

CHEMBL4777918

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CC(C)Oc1ccccc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1

Basic Information

ChEMBL ID CHEMBL4777918
Phase Preclinical
Structure Type MOL
InChI Key MWZHPPQRBJHFTB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
4.33
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17BrN4O2
MW 425.29
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

EC50 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
EC50 6.55 6.55 280.0 1
Corpus cavernosum
CHEMBL4800705
EC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
32631538 10.1016/j.bmcl.2020.127337 cGMP-specific 3',5'-cyclic phosphodiesterase 2
32631538 10.1016/j.bmcl.2020.127337 Corpus cavernosum 1

Data from ChEMBL 36 via Core Engine