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Compound Detail

CHEMBL3693286

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COCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C)nc4n23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693286
Phase Preclinical
Structure Type MOL
InChI Key YTXVHBVKSXOZAK-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
3.63
ALogP
7
HBA
0
HBD
74.4
PSA (Ų)
0.49
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 C19H18ClN5O2
MW 383.84
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.77 7.6 17.0 4
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.62 5.455 2380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 17.0 nM 7.77 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 17.0 nM 7.77 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 37.0 nM 7.43 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 37.0 nM 7.43 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 2380.0 nM 5.62 Radioactive Assay: For assessing activity of compounds on PDE10 inhibition, the ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 5097.0 nM 5.29 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -

Data from ChEMBL 36 via Core Engine