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Compound Detail

CHEMBL3946887

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Cc1nc(C)n(-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(N(C)C)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3946887
Phase Preclinical
Structure Type MOL
InChI Key DJCACNQAKVSNOL-GJZGRUSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.90
ALogP
8
HBA
0
HBD
77.5
PSA (Ų)
0.53
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 C21H24N8
MW 388.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 8.92 8.92 1.2 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 = 1.2 nM 8.92 Fluorescence Polarization Assay: In a typical experiment the PDE10 inhibitory ac... -

Data from ChEMBL 36 via Core Engine