Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL566563

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566563
Phase Preclinical
Structure Type MOL
InChI Key AYTMAWUKURFAAB-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.59
ALogP
5
HBA
2
HBD
60.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N4O2S
MW 334.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.80

Activity Summary

IC50 6 meas. best 7.67
Ki 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 Ki 8.22 8.21 6.0 2
Glutaminyl-peptide cyclotransferase
CHEMBL4105900
 IC50 7.67 7.67 21.5 1
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 IC50 7.54 7.416 29.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminyl-peptide cyclotransferase Ki = 6.0 nM 8.22 Spectrophotometric Assay: This novel assay was used to determine the kinetic par... -
Glutaminyl-peptide cyclotransferase Ki = 6.3 nM 8.2 Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coup... 19863057
Glutaminyl-peptide cyclotransferase IC50 = 21.5 nM 7.67 Inhibition of mouse glutaminyl cyclase assessed as reduction in conversion of H-... 28234463
Glutaminyl-peptide cyclotransferase IC50 = 29.2 nM 7.54 Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-... 28234463
Glutaminyl-peptide cyclotransferase IC50 = 29.2 nM 7.54 Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33... 31411468
Glutaminyl-peptide cyclotransferase IC50 = 29.2 nM 7.54 Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide ... 34536669
Glutaminyl-peptide cyclotransferase IC50 = 29.2 nM 7.54 Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumari... 36265279
Glutaminyl-peptide cyclotransferase IC50 = 119.0 nM 6.92 Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutami... 23643900

Literature References

PubMed DOI Target Context # Activities
19863057 10.1021/jm900969p Glutaminyl-peptide cyclotransferase 2
28234463 10.1021/acs.jmedchem.7b00098 Glutaminyl-peptide cyclotransferase 2
28234463 10.1021/acs.jmedchem.7b00098 Mus musculus 2
23643900 10.1016/j.bmc.2013.04.005 Glutaminyl-peptide cyclotransferase 1
28234463 10.1021/acs.jmedchem.7b00098 HT-22 1
28234463 10.1021/acs.jmedchem.7b00098 No relevant target 1
31411468 10.1021/acs.jmedchem.9b00751 Glutaminyl-peptide cyclotransferase 1
34536669 10.1016/j.ejmech.2021.113819 Glutaminyl-peptide cyclotransferase 1
36265279 10.1016/j.ejmech.2022.114837 Glutaminyl-peptide cyclotransferase 1

Data from ChEMBL 36 via Core Engine