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Compound Detail

CHEMBL4110720

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CCc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(OC)cn3)nn(C)c2=O)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4110720
Phase Preclinical
Structure Type MOL
InChI Key HDLOHRSHMXKKIB-KDOFPFPSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.27
ALogP
9
HBA
1
HBD
96.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N6O3
MW 424.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

Ki 1 meas. best 10.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 10.24 10.24 0.1 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 = 0.058 nM 10.24 Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic ... -

Data from ChEMBL 36 via Core Engine