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Compound Detail

CHEMBL2419369

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CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419369
Phase Preclinical
Structure Type MOL
InChI Key VHZKDDIQMBXKQV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.88
ALogP
5
HBA
1
HBD
84.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5O2
MW 435.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.92 7.92 12.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 35.0 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 = 12.0 nM 7.92 Inhibition of PDE10A (unknown origin) 23978358
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 12.0 nM 7.92 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