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Compound Detail

CHEMBL4113390

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Cc1cccc([C@H]2C[C@@H]2COc2cc(NCc3nnc(C)s3)c(=O)n(C)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4113390
Phase Preclinical
Structure Type MOL
InChI Key XKXUBEQAUMEYRY-KGLIPLIRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.44
ALogP
9
HBA
1
HBD
94.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6O2S
MW 398.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

Ki 1 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 10.48 10.48 0.0 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 = 0.033 nM 10.48 Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic ... -

Data from ChEMBL 36 via Core Engine