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Compound Detail

CHEMBL3693291

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Cc1ccc2nc(C)c3nnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693291
Phase Preclinical
Structure Type MOL
InChI Key LCIONKYVFWJFMY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.8
MW (Da)
4.92
ALogP
7
HBA
0
HBD
74.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClF3N5O2
MW 451.84
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.4 8.35 4.0 4
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.6 5.535 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.0 nM 8.4 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 4.0 nM 8.4 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 5.0 nM 8.3 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 5.0 nM 8.3 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 2500.0 nM 5.6 Radioactive Assay: For assessing activity of compounds on PDE10 inhibition, the ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 3417.0 nM 5.47 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -

Data from ChEMBL 36 via Core Engine