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Compound Detail

CHEMBL3235416

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CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235416
Phase Preclinical
Structure Type MOL
InChI Key QEPAXTJXHXPFJN-KRWDZBQOSA-N
1
Targets
4
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
0.20
ALogP
5
HBA
4
HBD
127.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N5O4
MW 401.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 7.0
EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-degrading enzyme
CHEMBL1293287
 IC50 7.0 6.5033 100.0 3
Insulin-degrading enzyme
CHEMBL1293287
 EC50 6.28 6.28 530.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 48.0 hr Mus musculus
T1/2 0.6667 hr Homo sapiens
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-degrading enzyme IC50 = 100.0 nM 7.0 Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis ... 24735644
Insulin-degrading enzyme IC50 = 100.0 nM 7.0 Inhibition of IDE exosite and catalytic site (unknown origin) 31276900
Insulin-degrading enzyme EC50 = 530.0 nM 6.28 Induction of human recombinant IDE-mediated insulin hydrolysis preincubated for ... 24735644
Insulin-degrading enzyme IC50 = 3100.0 nM 5.51 Inhibition of human recombinant IDE-mediated amyloid beta (1 to 40) hydrolysis p... 24735644

Literature References

PubMed DOI Target Context # Activities
24735644 10.1016/j.ejmech.2014.04.009 Insulin-degrading enzyme 6
24735644 10.1016/j.ejmech.2014.04.009 No relevant target 3
24735644 10.1016/j.ejmech.2014.04.009 Neprilysin 1
24735644 10.1016/j.ejmech.2014.04.009 Endothelin-converting enzyme 1 1
24735644 10.1016/j.ejmech.2014.04.009 Angiotensin-converting enzyme 1
24735644 10.1016/j.ejmech.2014.04.009 Angiotensin-converting enzyme 2 1
24735644 10.1016/j.ejmech.2014.04.009 Disintegrin and metalloproteinase domain-containing protein 17 1
24735644 10.1016/j.ejmech.2014.04.009 Interstitial collagenase 1
24735644 10.1016/j.ejmech.2014.04.009 Collagenase 3 1
24735644 10.1016/j.ejmech.2014.04.009 Plasma 1
24735644 10.1016/j.ejmech.2014.04.009 Liver microsome 1
31276900 10.1016/j.ejmech.2019.06.057 Insulin-degrading enzyme 1

Data from ChEMBL 36 via Core Engine