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Compound Detail

CHEMBL4462495

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Cn1cnnc1C1CCN(c2ncccc2-c2ccc(F)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462495
Phase Preclinical
Structure Type MOL
InChI Key AJIAMIPUWJQSPR-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.80
ALogP
6
HBA
0
HBD
59.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FN6
MW 338.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.66

Activity Summary

IC50 4 meas. best 10.28
Ki 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 IC50 10.28 8.6133 0.1 3
Glutaminyl-peptide cyclotransferase-like protein
CHEMBL3638349
 IC50 7.89 7.89 13.0 1
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 Ki 7.7 7.7 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminyl-peptide cyclotransferase IC50 = 0.053 nM 10.28 Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3)... 38817193
Glutaminyl-peptide cyclotransferase-like protein IC50 = 13.0 nM 7.89 Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3)... 38817193
Glutaminyl-peptide cyclotransferase IC50 = 16.7 nM 7.78 Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33... 31411468
Glutaminyl-peptide cyclotransferase IC50 = 16.7 nM 7.78 Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide ... 34536669
Glutaminyl-peptide cyclotransferase Ki = 20.0 nM 7.7 Binding affinity to human QC assessed as inhibition constant 34000808
Glutaminyl-peptide cyclotransferase Ki = 20.0 nM 7.7 Inhibition of human glutaminyl cyclase assessed as inhibition constant 38104495

Literature References

PubMed DOI Target Context # Activities
36105338 10.1021/acsmedchemlett.2c00256 A549 3
36105338 10.1021/acsmedchemlett.2c00256 NCI-H1975 3
36105338 10.1021/acsmedchemlett.2c00256 Unchecked 2
31411468 10.1021/acs.jmedchem.9b00751 Glutaminyl-peptide cyclotransferase 1
34536669 10.1016/j.ejmech.2021.113819 Glutaminyl-peptide cyclotransferase 1
34000808 10.1021/acs.jmedchem.1c00325 Glutaminyl-peptide cyclotransferase 1
38104495 10.1016/j.bmc.2023.117542 Glutaminyl-peptide cyclotransferase 1
38817193 10.1021/acs.jmedchem.4c00049 Glutaminyl-peptide cyclotransferase 1
38817193 10.1021/acs.jmedchem.4c00049 Glutaminyl-peptide cyclotransferase-like protein 1

Data from ChEMBL 36 via Core Engine