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Compound Detail

CHEMBL1641615

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Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641615
Phase Preclinical
Structure Type MOL
InChI Key VVYNKZKNFFKZDW-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.75
ALogP
6
HBA
1
HBD
71.8
PSA (Ų)
0.40
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 C18H14N6S
MW 346.42
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness -2.19

Activity Summary

IC50 10 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.92 7.92 12.0 2
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.0 5.0 10000.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.0 5.0 10000.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.0 5.0 10000.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 5.0 5.0 10000.0 1
3',5'-cyclic-AMP phosphodiesterase 7B
CHEMBL4716
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 3

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 = 12.0 nM 7.92 Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillatio... 21087867
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 12.0 nM 7.92 Inhibition of PDE10A 21602043
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 10000.0 nM 5.0 Inhibition of PDE1B 21087867
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of PDE2 21087867
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 10000.0 nM 5.0 Inhibition of PDE3A 21087867
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 10000.0 nM 5.0 Inhibition of PDE4D6 21087867
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 10000.0 nM 5.0 Inhibition of PDE5A 21087867
3',5'-cyclic-AMP phosphodiesterase 7B IC50 = 10000.0 nM 5.0 Inhibition of PDE7B 21087867
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of PDE9 21087867
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of PDE11 21087867

Literature References

PubMed DOI Target Context # Activities
21602043 10.1016/j.bmcl.2011.04.067 Unchecked 8
21087867 10.1016/j.bmc.2010.10.038 Unchecked 3
21602043 10.1016/j.bmcl.2011.04.067 MDCK 2
21087867 10.1016/j.bmc.2010.10.038 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
21087867 10.1016/j.bmc.2010.10.038 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
21087867 10.1016/j.bmc.2010.10.038 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
21087867 10.1016/j.bmc.2010.10.038 3',5'-cyclic-AMP phosphodiesterase 4D 1
21087867 10.1016/j.bmc.2010.10.038 cGMP-specific 3',5'-cyclic phosphodiesterase 1
21087867 10.1016/j.bmc.2010.10.038 3',5'-cyclic-AMP phosphodiesterase 7B 1
21087867 10.1016/j.bmc.2010.10.038 Plasma 1
21087867 10.1016/j.bmc.2010.10.038 Brain 1
21087867 10.1016/j.bmc.2010.10.038 ADMET 1
21602043 10.1016/j.bmcl.2011.04.067 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
21602043 10.1016/j.bmcl.2011.04.067 Plasma 1
21602043 10.1016/j.bmcl.2011.04.067 Brain 1
21602043 10.1016/j.bmcl.2011.04.067 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine