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Compound Detail

CHEMBL4115264

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CCn1nc(OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc(NCc2nnc(C)s2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4115264
Phase Preclinical
Structure Type MOL
InChI Key DOFFCXMIOJDTQA-HIFRSBDPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
2.62
ALogP
10
HBA
1
HBD
104.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O3S
MW 428.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

Ki 1 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 10.49 10.49 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 = 0.032 nM 10.49 Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic ... -

Data from ChEMBL 36 via Core Engine