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Compound Detail

CHEMBL140173

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CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140173
Phase Preclinical
Structure Type MOL
InChI Key CXGWFTLCSUOWTG-KGLIPLIRSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.19
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O
MW 335.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.30

Activity Summary

IC50 6 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 1
CHEMBL2097166
 IC50 7.26 7.03 55.0 2
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 7.0 6.925 100.0 2
Phosphodiesterase 3B
CHEMBL5129
 IC50 4.1 4.085 80000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 1 IC50 = 55.0 nM 7.26 Inhibition of phosphodiesterases PDE1 from bovine aorta 9435906
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 100.0 nM 7.0 Inhibition of phosphodiesterase 5 from bovine lung 9435906
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 140.0 nM 6.85 Inhibition of phosphodiesterase 5 from bovine lung 9435906
Phosphodiesterase 1 IC50 = 160.0 nM 6.8 Inhibition of phosphodiesterases PDE1 from bovine aorta 9435906
Phosphodiesterase 3B IC50 = 80000.0 nM 4.1 Inhibition of Phosphodiesterase 3 from bovine heart 9435906
Phosphodiesterase 3B IC50 = 85000.0 nM 4.07 Inhibition of Phosphodiesterase 3 from bovine heart 9435906

Literature References

PubMed DOI Target Context # Activities
9435906 10.1021/jm970495b Phosphodiesterase 1 2
9435906 10.1021/jm970495b Phosphodiesterase 3B 2
9435906 10.1021/jm970495b cGMP-specific 3',5'-cyclic phosphodiesterase 2
9435906 10.1021/jm970495b Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine