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Compound Detail

CHEMBL3659476

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CCCOc1ccc([C@@H]2CNC(=O)N2c2ccc3nc[nH]c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3659476
Phase Preclinical
Structure Type MOL
InChI Key XHIKZWOEFZENIX-SFHVURJKSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.62
ALogP
3
HBA
2
HBD
70.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O2
MW 336.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.93

Activity Summary

IC50 5 meas. best 7.54
Ki 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 IC50 7.54 6.332 29.0 5
Glutaminyl-peptide cyclotransferase
CHEMBL4508
 Ki 5.14 5.14 7250.0 2

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 N-terminal His6-tagged glutaminyl cyclase (Ala33... 31411468
Glutaminyl-peptide cyclotransferase IC50 = 29.0 nM 7.54 Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide ... 34536669
Glutaminyl-peptide cyclotransferase IC50 = 29.0 nM 7.54 Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumari... 36265279
Glutaminyl-peptide cyclotransferase Ki = 7250.0 nM 5.14 Spectrophotometic Assay: Spectrophotometic Assay: This novel assay was used to d... -
Glutaminyl-peptide cyclotransferase Ki = 7250.0 nM 5.14 Fluorometric Assay: All measurements were performed with a BioAssay Reader HTS-7... -
Glutaminyl-peptide cyclotransferase IC50 = 30200.0 nM 4.52 Spectrophotometic Assay: Spectrophotometic Assay: This novel assay was used to d... -
Glutaminyl-peptide cyclotransferase IC50 = 30200.0 nM 4.52 Fluorometric Assay: All measurements were performed with a BioAssay Reader HTS-7... -

Literature References

PubMed DOI Target Context # Activities
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
36265279 10.1016/j.ejmech.2022.114837 Mus musculus 1

Data from ChEMBL 36 via Core Engine