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Compound Detail

CHEMBL2419547

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CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2nc3ccccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419547
Phase Preclinical
Structure Type MOL
InChI Key YQZSXWWORVKWPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.29
ALogP
6
HBA
0
HBD
68.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17N3O3S
MW 415.47
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.95

Activity Summary

IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 6.04 6.04 920.0 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 IC50 = 920.0 nM 6.04 Inhibition of PDE10A (unknown origin) 23978358

Literature References

PubMed DOI Target Context # Activities
23978358 10.1016/j.bmc.2013.07.030 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2

Data from ChEMBL 36 via Core Engine