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Compound Detail

CHEMBL8132

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CCn1ncc2c(N[C@@H](C)C3CCCCC3)c3cc(C#N)ccc3nc21

Basic Information

ChEMBL ID CHEMBL8132
Phase Preclinical
Structure Type MOL
InChI Key RJVXRUZKDTUTHG-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
4.86
ALogP
5
HBA
1
HBD
66.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5
MW 347.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of PDE5 of human platelets 11297448

Literature References

PubMed DOI Target Context # Activities
11297448 10.1021/jm0155042 Unchecked 4
11297448 10.1021/jm0155042 cGMP-specific 3',5'-cyclic phosphodiesterase 1
11297448 10.1021/jm0155042 Phosphodiesterase 3 and 5 (PDE3 and PDE5) 1

Data from ChEMBL 36 via Core Engine