Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2419561

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419561
Phase Preclinical
Structure Type MOL
InChI Key BICHSLQLADHMRX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
5.70
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.36
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 C25H19N3O2S
MW 425.51
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.51 7.51 31.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 31.67 mL.min-1.kg-1 Rattus norvegicus

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 = 31.0 nM 7.51 Inhibition of PDE10A (unknown origin) 23978358
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 31.0 nM 7.51 Inhibition of PDE10A (unknown origin) 26113188

Literature References

PubMed DOI Target Context # Activities
23978358 10.1016/j.bmc.2013.07.030 Liver microsomes 2
23978358 10.1016/j.bmc.2013.07.030 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
23978358 10.1016/j.bmc.2013.07.030 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
23978358 10.1016/j.bmc.2013.07.030 3',5'-cyclic-AMP phosphodiesterase 4D 1
23978358 10.1016/j.bmc.2013.07.030 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
23978358 10.1016/j.bmc.2013.07.030 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
26113188 10.1016/j.bmc.2015.06.019 Liver microsome 1
26113188 10.1016/j.bmc.2015.06.019 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1

Data from ChEMBL 36 via Core Engine