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Compound Detail

CHEMBL130811

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COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130811
Phase Preclinical
Structure Type MOL
InChI Key MVMQGWXVSBNFLB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
5.45
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H24N4O3
MW 488.55
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.36

Activity Summary

Ki 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 Ki 9.4 9.4 0.4 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL4567
 Ki 9.28 9.28 0.5 1

Pharmacokinetic Data

Parameter Value Units Species
F 20.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 0.4 nM 9.4 Phosphodiesterase 5 activity of human corpus cavernosum 12213052
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 0.52 nM 9.28 Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells 15771456

Literature References

PubMed DOI Target Context # Activities
12213052 10.1021/jm025545d cGMP-specific 3',5'-cyclic phosphodiesterase 1
12213052 10.1021/jm025545d Phosphodiesterase, PDE1/PDE5 1
12213052 10.1021/jm025545d Phosphodiesterase 2 and 5 (PDE2 and PDE5) 1
12213052 10.1021/jm025545d Phosphodiesterase 3 and 5 (PDE3 and PDE5) 1
12213052 10.1021/jm025545d Phosphodiesterase 4 and 5 (PDE4 and PDE5) 1
12213052 10.1021/jm025545d Unchecked 1
12213052 10.1021/jm025545d ADMET 1
15771456 10.1021/jm0401098 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine