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Compound Detail

CHEMBL2070650

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COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4C(F)(F)F)n3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070650
Phase Preclinical
Structure Type MOL
InChI Key ZYOUAODGFIHHBS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.29
ALogP
6
HBA
0
HBD
61.5
PSA (Ų)
0.52
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 C19H15F3N4O2
MW 388.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 8.47 8.47 3.4 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 6.28 6.28 522.0 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 = 3.35 nM 8.47 Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis 22902656
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 522.0 nM 6.28 Inhibition of PDE2 22902656

Literature References

PubMed DOI Target Context # Activities
22902656 10.1016/j.bmcl.2012.07.076 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22902656 10.1016/j.bmcl.2012.07.076 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
22902656 10.1016/j.bmcl.2012.07.076 Phosphodiesterase 3 1
22902656 10.1016/j.bmcl.2012.07.076 Phosphodiesterase 4 1
22902656 10.1016/j.bmcl.2012.07.076 cGMP-specific 3',5'-cyclic phosphodiesterase 1
22902656 10.1016/j.bmcl.2012.07.076 Phosphodiesterase 6 1

Data from ChEMBL 36 via Core Engine