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Compound Detail

CHEMBL201747

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COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201747
Phase Preclinical
Structure Type MOL
InChI Key FZQXMGLQANXZRP-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.28
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 C15H20N4O2S
MW 320.42
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.98

Activity Summary

IC50 5 meas. best 7.54
Ki 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 IC50 7.54 6.4175 29.0 4
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 Ki 7.22 7.22 60.0 3
Glutaminyl-peptide cyclotransferase-like protein
CHEMBL3638349
 IC50 6.46 6.46 351.0 1
Glutaminyl-peptide cyclotransferase-like protein
CHEMBL3638349
 Ki 6.29 6.29 519.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminyl-peptide cyclotransferase IC50 = 29.0 nM 7.54 Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic s... 36105338
Glutaminyl-peptide cyclotransferase Ki = 60.0 nM 7.22 Inhibitory activity against human glutaminyl cyclase 16420052
Glutaminyl-peptide cyclotransferase Ki = 60.0 nM 7.22 Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coup... 19863057
Glutaminyl-peptide cyclotransferase Ki = 60.0 nM 7.22 Binding affinity to sQC (unknown origin) assessed as inhibition constant 38817193
Glutaminyl-peptide cyclotransferase IC50 = 220.0 nM 6.66 Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3)... 38817193
Glutaminyl-peptide cyclotransferase-like protein IC50 = 351.0 nM 6.46 Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogeni... 36105338
Glutaminyl-peptide cyclotransferase-like protein Ki = 519.0 nM 6.29 Binding affinity to gQC (unknown origin) assessed as inhibition constant 38817193
Glutaminyl-peptide cyclotransferase IC50 = 640.0 nM 6.19 Inhibition of N-terminal his6-tagged human recombinant glutaminyl cyclase expres... 38104495
Glutaminyl-peptide cyclotransferase IC50 = 5300.0 nM 5.28 Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli... 27061673

Literature References

PubMed DOI Target Context # Activities
19863057 10.1021/jm900969p Glutaminyl-peptide cyclotransferase 2
38817193 10.1021/acs.jmedchem.4c00049 Glutaminyl-peptide cyclotransferase 2
16420052 10.1021/jm050756e Glutaminyl-peptide cyclotransferase 1
27061673 10.1016/j.bmc.2016.03.064 Glutaminyl-peptide cyclotransferase 1
28700245 10.1021/acs.jmedchem.7b00648 No relevant target 1
36105338 10.1021/acsmedchemlett.2c00256 Glutaminyl-peptide cyclotransferase-like protein 1
36105338 10.1021/acsmedchemlett.2c00256 Glutaminyl-peptide cyclotransferase 1
38104495 10.1016/j.bmc.2023.117542 Glutaminyl-peptide cyclotransferase 1
38817193 10.1021/acs.jmedchem.4c00049 Glutaminyl-peptide cyclotransferase-like protein 1

Data from ChEMBL 36 via Core Engine