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Compound Detail

CHEMBL3693280

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Cc1nc2cccnc2n2c(-c3cc(OC4CCC(F)(F)CC4)ccc3Cl)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693280
Phase Preclinical
Structure Type MOL
InChI Key NLLOXUYIVDWUMQ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
5.26
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClF2N5O
MW 429.86
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.66 7.41 22.0 4
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.55 5.35 2820.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 22.0 nM 7.66 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 22.0 nM 7.66 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 70.0 nM 7.16 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 70.0 nM 7.16 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 2820.0 nM 5.55 Radioactive Assay: For assessing activity of compounds on PDE10 inhibition, the ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 7047.0 nM 5.15 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -

Data from ChEMBL 36 via Core Engine