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Compound Detail

CHEMBL562513

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FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562513
Phase Preclinical
Structure Type MOL
InChI Key NOIXNOMHHWGUTG-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
6.30
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19F3N4O
MW 460.46
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 9.52 9.3525 0.3 4
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL6140
 IC50 9.52 9.0733 0.3 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 = 0.3 nM 9.52 Inhibition of rat PDE10A 21705115
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 0.3 nM 9.52 Inhibition of recombinant PDE10A by scintillation proximity assay 22834877
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 0.3 nM 9.52 Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nu... 25016376
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 0.3 nM 9.52 Inhibition of recombinant full length human PDE10A by scintillation proximity as... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1.413 nM 8.85 Inhibition of rat recombinant PDE10A transfected in Sf9 cells 19630403
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1.41 nM 8.85 Inhibition of rat recombinant PDE10A transfected in Sf9 cells 19630403
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1.41 nM 8.85 Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substra... 24725435

Literature References

PubMed DOI Target Context # Activities
22834877 10.1021/jm3004976 Unchecked 18
22834877 10.1021/jm3004976 Rattus norvegicus 5
21705115 10.1016/j.ejmech.2011.05.072 Unchecked 2
19630403 10.1021/jm900521k cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
- 10.1039/C5MD00419E cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
25016376 10.1016/j.ejmech.2014.07.020 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
24725435 10.1016/j.bmcl.2014.03.054 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22834877 10.1021/jm3004976 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22321214 10.1016/j.bmcl.2012.01.046 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
21705115 10.1016/j.ejmech.2011.05.072 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1

Data from ChEMBL 36 via Core Engine