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Compound Detail

CHEMBL302299

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COc1cc2c(NCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302299
Phase Preclinical
Structure Type MOL
InChI Key OTQULNJSJQEICR-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.00
ALogP
8
HBA
1
HBD
84.0
PSA (Ų)
0.71
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 C19H19N3O5
MW 369.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

IC50 6 meas. best 6.44
EC50 2 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.44 6.44 360.0 1
Phosphodiesterase 3A
CHEMBL3061
 IC50 6.44 6.44 360.0 1
Sus scrofa
CHEMBL613488
 EC50 5.71 5.69 1960.0 2
Phosphodiesterase 1
CHEMBL2095150
 IC50 5.26 5.26 5500.0 2
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 5.06 5.06 8700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 3A IC50 = 360.0 nM 6.44 Inhibition of cGMP-inhibited PDE 3 from porcine aorta 8027992
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 360.0 nM 6.44 Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from p... 8254606
Sus scrofa EC50 = 1960.0 nM 5.71 Relaxant effect on PGF2-alpha precontracted pig coronary arteries 8254606
Sus scrofa EC50 = 2130.0 nM 5.67 Relaxant effect on PGF2-alpha precontracted porcine coronary arteries 8027992
Phosphodiesterase 1 IC50 = 5500.0 nM 5.26 Inhibition of Ca++ calmodulin dependent-PDE 1 from porcine aorta 8027992
Phosphodiesterase 1 IC50 = 5500.0 nM 5.26 Inhibition of [Ca(2+)]-calmodulin-dependent cGMP-phosphodiesterase 1 from porcin... 8254606
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8700.0 nM 5.06 Inhibition of cGMP stimulated-PDE 2 from porcine aorta 8027992
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8700.0 nM 5.06 Inhibition of cGMP-stimulated phosphodiesterase 2 of porcine coronary arteries 8254606

Literature References

PubMed DOI Target Context # Activities
8027992 10.1021/jm00039a024 Phosphodiesterase 3A 2
8027992 10.1021/jm00039a024 Phosphodiesterase 1 1
8027992 10.1021/jm00039a024 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
8027992 10.1021/jm00039a024 Phosphodiesterase 4A 1
8027992 10.1021/jm00039a024 Sus scrofa 1
8254606 10.1021/jm00076a003 cGMP-specific 3',5'-cyclic phosphodiesterase 1
8254606 10.1021/jm00076a003 Phosphodiesterase 1 1
8254606 10.1021/jm00076a003 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
8254606 10.1021/jm00076a003 Phosphodiesterase 3A 1
8254606 10.1021/jm00076a003 Phosphodiesterase 4A 1
8254606 10.1021/jm00076a003 Sus scrofa 1

Data from ChEMBL 36 via Core Engine