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Compound Detail

CHEMBL4112502

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Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112502
Phase Preclinical
Structure Type MOL
InChI Key XBSGAUCAECNNOD-HUUCEWRRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.14
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N7
MW 359.44
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

Ki 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 8.85 8.85 1.4 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 = 1.4 nM 8.85 Fluorescence Polarization Assay: In a typical experiment the PDE10 inhibitory ac... -

Data from ChEMBL 36 via Core Engine