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Compound Detail

CHEMBL4114936

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COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccnn3C)c(=O)n(C)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114936
Phase Preclinical
Structure Type MOL
InChI Key KQDLHFVORNMAEN-CJNGLKHVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
1.71
ALogP
9
HBA
1
HBD
96.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O3
MW 396.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

Ki 1 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 9.72 9.72 0.2 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 Ki = 0.192 nM 9.72 Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic ... -

Data from ChEMBL 36 via Core Engine