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Compound Detail

CHEMBL311875

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C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311875
Phase Preclinical
Structure Type MOL
InChI Key YVUUZAPYLPWFHE-HXFGRODQSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
-1.11
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H33N5O5
MW 459.55
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.40

Activity Summary

IC50 11 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosol aminopeptidase
CHEMBL3965
 IC50 6.52 6.52 300.0 1
Xaa-Pro aminopeptidase 2
CHEMBL4610
 IC50 5.54 5.375 2900.0 2
Xaa-Pro aminopeptidase 2
CHEMBL2970
 IC50 5.39 5.39 4100.0 1
Xaa-Pro dipeptidase
CHEMBL4185
 IC50 5.31 4.945 4900.0 2
Unchecked
CHEMBL612545
 IC50 5.05 5.04 9000.0 2
Xaa-Pro aminopeptidase 1
CHEMBL3782
 IC50 4.75 4.7267 18000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosol aminopeptidase IC50 = 300.0 nM 6.52 Inhibition against Leucyl aminopeptidase from pig kidney. 10395480
Xaa-Pro aminopeptidase 2 IC50 = 2900.0 nM 5.54 Inhibition against membrane bound human aminopeptidase P 10395480
Xaa-Pro aminopeptidase 2 IC50 = 4100.0 nM 5.39 Activity against membrane bound rat aminopeptidase P 10395480
Xaa-Pro dipeptidase IC50 = 4900.0 nM 5.31 Inhibition against Prolidase from pig kidney. 10395480
Xaa-Pro aminopeptidase 2 IC50 = 6100.0 nM 5.21 Inhibition against membrane bound monkey aminopeptidase P 10395480
Unchecked IC50 = 9000.0 nM 5.05 Inhibition against Aminopeptidase P from Escherichia coli. 10395480
Unchecked IC50 = 9400.0 nM 5.03 Inhibition against Aminopeptidase P from bovine. 10395480
Xaa-Pro aminopeptidase 1 IC50 = 18000.0 nM 4.75 Inhibition against Aminopeptidase P from human platelets. 10395480
Xaa-Pro aminopeptidase 1 IC50 = 18000.0 nM 4.75 Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia col... 36724486
Xaa-Pro aminopeptidase 1 IC50 = 21000.0 nM 4.68 Inhibition against cytosolic Aminopeptidase P from human heart. 10395480
Xaa-Pro dipeptidase IC50 = 26000.0 nM 4.58 Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alan... 36724486

Literature References

PubMed DOI Target Context # Activities
10395480 10.1021/jm9805642 Xaa-Pro aminopeptidase 2 3
10395480 10.1021/jm9805642 Unchecked 2
10395480 10.1021/jm9805642 Xaa-Pro aminopeptidase 1 2
36724486 10.1021/acs.jmedchem.2c01535 MV4-11 2
10395480 10.1021/jm9805642 Xaa-Pro dipeptidase 1
10395480 10.1021/jm9805642 Cytosol aminopeptidase 1
36724486 10.1021/acs.jmedchem.2c01535 Xaa-Pro dipeptidase 1
36724486 10.1021/acs.jmedchem.2c01535 Xaa-Pro aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine