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Compound Detail

CHEMBL2204539

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CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)N(C)c1cn[nH]c1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204539
Phase Preclinical
Structure Type MOL
InChI Key HUDAVWQNVFDFNL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
3.32
ALogP
6
HBA
1
HBD
100.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN7O2
MW 427.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.87

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 9.0 9.0 1.0 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 = 1.0 nM 9.0 Inhibition of PDE10A 22892116

Literature References

PubMed DOI Target Context # Activities
22892116 10.1016/j.bmcl.2012.07.072 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1

Data from ChEMBL 36 via Core Engine