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Compound Detail

CHEMBL1915747

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[18F]CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915747
Phase Preclinical
Structure Type MOL
InChI Key OKSASUFSNRSZFA-FMLNDMEQSA-N
Parent Compound CHEMBL1915748
Active Moiety CHEMBL1915748
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.71
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21FN4O
MW 423.48
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 9.3
Kd 2 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 9.3 9.3 0.5 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL6140
 IC50 9.3 9.3 0.5 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Kd 8.5 8.34 3.2 2

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 = 0.5012 nM 9.3 Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf... 21777010
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 0.5 nM 9.3 Inhibition of PDE10A (unknown origin) 34042442
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Kd = 3.17 nM 8.5 Binding affinity to full length human PDE10A assessed as dissociation constant u... 34042442
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Kd = 6.62 nM 8.18 Binding affinity to full length human PDE10A assessed as dissociation constant 34042442

Literature References

PubMed DOI Target Context # Activities
21777010 10.1021/jm200536d Nucleic Acid 4
34042442 10.1021/acs.jmedchem.1c00115 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 3
21777010 10.1021/jm200536d Molecular identity unknown 2
21777010 10.1021/jm200536d Cerebellum 2
21777010 10.1021/jm200536d cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
21777010 10.1021/jm200536d Brain 1
21777010 10.1021/jm200536d Cerebrum 1
21777010 10.1021/jm200536d Hippocampus 1
21777010 10.1021/jm200536d Cortex 1
21777010 10.1021/jm200536d Striatum 1

Data from ChEMBL 36 via Core Engine