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Compound Detail

CHEMBL3745790

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COc1ccnc(C2CC2COc2nc(Cl)c(C)c(NCc3sc(C)nc3C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3745790
Phase Preclinical
Structure Type MOL
InChI Key BLZPOYBGBMGUFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.0
MW (Da)
4.71
ALogP
8
HBA
1
HBD
82.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN5O2S
MW 445.98
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

Ki 1 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 11.0 11.0 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 = 0.01 nM 11.0 Inhibition of PDE10A (unknown origin) by IMAP assay 26602277

Literature References

PubMed DOI Target Context # Activities
26602277 10.1016/j.bmcl.2015.11.013 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1

Data from ChEMBL 36 via Core Engine