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Compound Detail

CHEMBL2070639

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COc1ccc2nnc3c(C)nc(-c4ccccc4Cl)n3c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070639
Phase Preclinical
Structure Type MOL
InChI Key UEHYTJCPYRCAPM-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
3.31
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.57
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 C16H12ClN5O
MW 325.76
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.4 8.39 4.0 3
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.88 7.78 13.1 2
Unchecked
CHEMBL612545
 IC50 7.68 7.68 21.0 1
Phosphodiesterase 6
CHEMBL2097163
 IC50 6.36 6.36 435.0 1
Phosphodiesterase 3
CHEMBL2094125
 IC50 5.91 5.91 1240.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL2304402
 IC50 5.78 5.78 1680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.0 nM 8.4 Inhibition of recombinant PDE2A (unknown origin) expressed in baculovirus infect... 24189054
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.0 nM 8.4 Inhibition of PDE2 (unknown origin) 35144038
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.3 nM 8.37 Inhibition of PDE2 22902656
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 13.1 nM 7.88 Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis 22902656
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 21.0 nM 7.68 Inhibition of recombinant PDE10A (unknown origin) expressed in baculovirus infec... 24189054
Unchecked IC50 = 21.0 nM 7.68 Inhibition of PDE10 (unknown origin) 35144038
Phosphodiesterase 6 IC50 = 435.0 nM 6.36 Inhibition of PDE6 22902656
Phosphodiesterase 3 IC50 = 1240.0 nM 5.91 Inhibition of PDE3 22902656
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 1680.0 nM 5.78 Inhibition of PDE5 22902656

Literature References

PubMed DOI Target Context # Activities
22902656 10.1016/j.bmcl.2012.07.076 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22902656 10.1016/j.bmcl.2012.07.076 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
22902656 10.1016/j.bmcl.2012.07.076 Phosphodiesterase 3 1
22902656 10.1016/j.bmcl.2012.07.076 Phosphodiesterase 4 1
22902656 10.1016/j.bmcl.2012.07.076 cGMP-specific 3',5'-cyclic phosphodiesterase 1
22902656 10.1016/j.bmcl.2012.07.076 Phosphodiesterase 6 1
24189054 10.1016/j.bmcl.2013.10.014 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
24189054 10.1016/j.bmcl.2013.10.014 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
35144038 10.1016/j.ejmech.2022.114170 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
35144038 10.1016/j.ejmech.2022.114170 Unchecked 1

Data from ChEMBL 36 via Core Engine