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Compound Detail

CHEMBL68152

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CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68152
Phase Preclinical
Structure Type MOL
InChI Key ANKLWQVNAVGBNQ-OLZOCXBDSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.18
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.92
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 C18H19N5O
MW 321.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.41

Activity Summary

IC50 12 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.1 7.1 80.0 2
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 7.1 7.1 80.0 2
Phosphodiesterase 1
CHEMBL2097166
 IC50 7.0 7.0 100.0 2
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL3477
 IC50 5.82 5.82 1500.0 2
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.09 5.09 8100.0 2
Phosphodiesterase 3B
CHEMBL5129
 IC50 4.1 4.1 80000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 80.0 nM 7.1 Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... 9216839
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 80.0 nM 7.1 Inhibition of phosphodiesterase 5 from bovine lung 9435906
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 80.0 nM 7.1 Inhibition of human phosphodiesterase 5 15837326
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 80.0 nM 7.1 Inhibition of PDE5 (unknown origin) 24856068
Phosphodiesterase 1 IC50 = 100.0 nM 7.0 Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... 9216839
Phosphodiesterase 1 IC50 = 100.0 nM 7.0 Inhibition of phosphodiesterases PDE1 from bovine aorta 9435906
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1500.0 nM 5.82 Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2) 9216839
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1500.0 nM 5.82 Inhibition of Phosphodiesterase 2 from bovine aorta 9435906
Phosphodiesterase 4 IC50 = 8100.0 nM 5.09 Inhibition of canine kidney Phosphodiesterase 4 (PDE4) 9216839
Phosphodiesterase 4 IC50 = 8100.0 nM 5.09 Inhibition of phosphodiesterase PDE4 from canine kidney 9435906
Phosphodiesterase 3B IC50 = 80000.0 nM 4.1 Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine hear... 9216839
Phosphodiesterase 3B IC50 = 80000.0 nM 4.1 Inhibition of Phosphodiesterase 3 from bovine heart 9435906

Literature References

PubMed DOI Target Context # Activities
9216839 10.1021/jm9608467 Phosphodiesterase 1 1
9216839 10.1021/jm9608467 Phosphodiesterase 3B 1
9216839 10.1021/jm9608467 cGMP-specific 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
9216839 10.1021/jm9608467 Phosphodiesterase 4 1
9216839 10.1021/jm9608467 Rattus norvegicus 1
9435906 10.1021/jm970495b Phosphodiesterase 1 1
9435906 10.1021/jm970495b cGMP-dependent 3',5'-cyclic phosphodiesterase 1
9435906 10.1021/jm970495b Phosphodiesterase 3B 1
9435906 10.1021/jm970495b Phosphodiesterase 4 1
9435906 10.1021/jm970495b cGMP-specific 3',5'-cyclic phosphodiesterase 1
9435906 10.1021/jm970495b Rattus norvegicus 1
15837326 10.1016/j.bmcl.2005.02.083 cGMP-specific 3',5'-cyclic phosphodiesterase 1
15837326 10.1016/j.bmcl.2005.02.083 Phosphodiesterase, PDE1/PDE5 1
24856068 10.1016/j.bmcl.2014.05.004 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine