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Compound Detail

CHEMBL2313247

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CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313247
Phase Preclinical
Structure Type MOL
InChI Key JHNQIJOFPJQWJX-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.8
MW (Da)
3.66
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.60
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 C19H16ClN5O
MW 365.82
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.88

Activity Summary

IC50 5 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 9.54 9.38 0.3 2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.68 7.61 21.0 2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL6140
 IC50 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 0.29 nM 9.54 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 0.6 nM 9.22 Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation pr... 23260348
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 21.0 nM 7.68 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 29.0 nM 7.54 Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation p... 23260348
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 74.0 nM 7.13 Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay 23260348

Literature References

PubMed DOI Target Context # Activities
23260348 10.1016/j.bmcl.2012.11.077 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
23260348 10.1016/j.bmcl.2012.11.077 Nucleic Acid 1
23260348 10.1016/j.bmcl.2012.11.077 Plasma 1
23260348 10.1016/j.bmcl.2012.11.077 Brain 1
23260348 10.1016/j.bmcl.2012.11.077 Unchecked 1
23260348 10.1016/j.bmcl.2012.11.077 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine