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Compound Detail

CHEMBL295224

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CCCOc1ccc(Nc2nnc(N)[nH]2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295224
Phase Preclinical
Structure Type MOL
InChI Key QQIRFUFJHGCBNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.86
ALogP
9
HBA
4
HBD
152.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N9O2
MW 395.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 5.0 nM 8.3 Inhibition of Phosphodiesterase 5 from human 8648603

Literature References

PubMed DOI Target Context # Activities
8648603 10.1021/jm950812j cGMP-specific 3',5'-cyclic phosphodiesterase 2

Data from ChEMBL 36 via Core Engine