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Compound Detail

CHEMBL471528

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CCCc1c(OC)c(NC(=O)CN)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12

Basic Information

ChEMBL ID CHEMBL471528
Phase Preclinical
Structure Type MOL
InChI Key CSRKOIIDWZOVAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
3.76
ALogP
7
HBA
3
HBD
111.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN5O3
MW 443.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 29.0 nM 7.54 Inhibition of bovine PDE5 18976905

Literature References

PubMed DOI Target Context # Activities
18976905 10.1016/j.bmcl.2008.09.108 cGMP-specific 3',5'-cyclic phosphodiesterase 1
18976905 10.1016/j.bmcl.2008.09.108 Unchecked 1
18976905 10.1016/j.bmcl.2008.09.108 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine