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Compound Detail

CHEMBL3354268

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COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N(C)Cc2ccccn2)cc1Cl

Basic Information

ChEMBL ID CHEMBL3354268
Phase Preclinical
Structure Type MOL
InChI Key JGZLWQYSKHZNIE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.0
MW (Da)
4.39
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClN6O3
MW 504.98
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL2304402
IC50 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
25455484 10.1016/j.bmcl.2014.10.008 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine