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Compound Detail

CHEMBL3739783

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COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3739783
Phase Preclinical
Structure Type MOL
InChI Key ZTLRRRPDWBCINJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.77
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18FN5O
MW 399.43
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 5 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 9.48 9.48 0.3 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.54 7.54 29.2 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.55 6.55 279.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 6.54 6.54 286.0 1
Unchecked
CHEMBL612545
 IC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 0.33 nM 9.48 Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect... 26562545
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 29.2 nM 7.54 Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate... 26562545
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 279.0 nM 6.55 Inhibition of human PDE5A using [3H]cAMP as substrate after 30 mins by scintilla... 26562545
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 286.0 nM 6.54 Inhibition of human PDE11A using [3H]cAMP as substrate after 30 mins by scintill... 26562545
Unchecked IC50 = 631.0 nM 6.2 Inhibition of bovine PDE6 using [3H]cAMP as substrate after 30 mins by scintilla... 26562545

Literature References

PubMed DOI Target Context # Activities
26562545 10.1016/j.ejmech.2015.10.028 Unchecked 2
26562545 10.1016/j.ejmech.2015.10.028 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
26562545 10.1016/j.ejmech.2015.10.028 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
26562545 10.1016/j.ejmech.2015.10.028 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
26562545 10.1016/j.ejmech.2015.10.028 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
26562545 10.1016/j.ejmech.2015.10.028 3',5'-cyclic-AMP phosphodiesterase 4A 1
26562545 10.1016/j.ejmech.2015.10.028 cGMP-specific 3',5'-cyclic phosphodiesterase 1
26562545 10.1016/j.ejmech.2015.10.028 3',5'-cyclic-AMP phosphodiesterase 7B 1
26562545 10.1016/j.ejmech.2015.10.028 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
26562545 10.1016/j.ejmech.2015.10.028 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
26562545 10.1016/j.ejmech.2015.10.028 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine