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Compound Detail

CHEMBL32255

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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32255
Phase Preclinical
Structure Type MOL
InChI Key PPJODYFRWIXBIM-PCFFTZKOSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
3.86
ALogP
5
HBA
1
HBD
78.1
PSA (Ų)
0.43
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 C32H30N4O4
MW 534.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.50

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.7 8.69 2.0 2
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 8.3 8.3 5.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 8.26 8.26 5.5 1
Phosphodiesterase 6
CHEMBL2097163
 IC50 6.6 6.6 249.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.3 6.3 500.0 3
MRC5
CHEMBL614181
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Inhibition of PDE5 (unknown origin) 33528252
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.1 nM 8.68 Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpu... 12668004
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 5.0 nM 8.3 Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance e... 22204607
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 5.5 nM 8.26 Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombina... 12668004
Phosphodiesterase 6 IC50 = 249.0 nM 6.6 Inhibitory activity against phosphodiesterase 6 (PDE6) obtained from canine or b... 12668004
Plasmodium falciparum IC50 = 500.0 nM 6.3 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GH... 21504142
Plasmodium falciparum IC50 = 501.19 nM 6.3 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GH... 21504142
Plasmodium falciparum IC50 = 500.0 nM 6.3 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GHA ... 22204607
MRC5 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MRC5 SV2 cells after 72 hrs 21504142

Literature References

PubMed DOI Target Context # Activities
21504142 10.1021/jm1014617 Plasmodium falciparum 2
21504142 10.1021/jm1014617 Unchecked 2
12668004 10.1016/s0960-894x(03)00159-8 cGMP-specific 3',5'-cyclic phosphodiesterase 1
12668004 10.1016/s0960-894x(03)00159-8 Phosphodiesterase 6 1
12668004 10.1016/s0960-894x(03)00159-8 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
21504142 10.1021/jm1014617 MRC5 1
22204607 10.1021/jm201422e Unchecked 1
22204607 10.1021/jm201422e cGMP-specific 3',5'-cyclic phosphodiesterase 1
22204607 10.1021/jm201422e Plasmodium falciparum 1
22204607 10.1021/jm201422e MRC5 1
22204607 10.1021/jm201422e ADMET 1
33528252 10.1021/acs.jmedchem.0c01887 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine