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Compound Detail

CHEMBL3317685

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CCOC(=O)c1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3317685
Phase Preclinical
Structure Type MOL
InChI Key KUGHRAHSLFOUTN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.73
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O2
MW 399.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.89 5.89 1300.0 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 = 1300.0 nM 5.89 Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nu... 25016376

Literature References

PubMed DOI Target Context # Activities
25016376 10.1016/j.ejmech.2014.07.020 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
25016376 10.1016/j.ejmech.2014.07.020 Liver microsome 2
25016376 10.1016/j.ejmech.2014.07.020 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
25016376 10.1016/j.ejmech.2014.07.020 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
25016376 10.1016/j.ejmech.2014.07.020 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
25016376 10.1016/j.ejmech.2014.07.020 3',5'-cyclic-AMP phosphodiesterase 4D 1
25016376 10.1016/j.ejmech.2014.07.020 cGMP-specific 3',5'-cyclic phosphodiesterase 1
25016376 10.1016/j.ejmech.2014.07.020 3',5'-cyclic-AMP phosphodiesterase 7B 1
25016376 10.1016/j.ejmech.2014.07.020 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
25016376 10.1016/j.ejmech.2014.07.020 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
25016376 10.1016/j.ejmech.2014.07.020 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine