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Compound Detail

CHEMBL248380

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CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248380
Phase Preclinical
Structure Type MOL
InChI Key SXFYSRMCZRZBKE-MRXNPFEDSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
5.86
ALogP
5
HBA
2
HBD
95.2
PSA (Ų)
0.36
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 C27H22FN3O3
MW 455.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 4 meas. best 8.22
Kd 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 8.22 8.18 6.0 3
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Kd 7.4 7.4 40.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.7 5.7 2000.0 1

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 = 6.0 nM 8.22 Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scinti... 17400452
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 6.0 nM 8.22 Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-G... 23509991
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 8.0 nM 8.1 Inhibition of human recombinant full length PDE10A using cAMP as substrate prein... 22321214
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Kd = 40.0 nM 7.4 Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli ... 23509991
Cytochrome P450 2C9 IC50 = 2000.0 nM 5.7 Inhibition of CYP2C9 17400452

Literature References

PubMed DOI Target Context # Activities
17400452 10.1016/j.bmcl.2007.02.061 Unchecked 8
23509991 10.1021/jm301665y cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 3
17400452 10.1016/j.bmcl.2007.02.061 Rattus norvegicus 2
17400452 10.1016/j.bmcl.2007.02.061 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
17400452 10.1016/j.bmcl.2007.02.061 Cytochrome P450 2C9 1
17400452 10.1016/j.bmcl.2007.02.061 Pancreas 1
22321214 10.1016/j.bmcl.2012.01.046 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine