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Compound Detail

CHEMBL4065841

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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065841
Phase Preclinical
Structure Type MOL
InChI Key FDAGDZVCWKCEEX-NGYIUDBNSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

597.7
MW (Da)
5.23
ALogP
4
HBA
4
HBD
135.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H40N3O4P
MW 597.70
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.08

Activity Summary

IC50 3 meas. best 7.5
Ki 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucyl-cystinyl aminopeptidase
CHEMBL2693
 Ki 7.75 7.75 18.0 1
Leucyl-cystinyl aminopeptidase
CHEMBL2693
 IC50 7.5 7.5 32.0 1
Endoplasmic reticulum aminopeptidase 2
CHEMBL5043
 Ki 6.7 6.7 200.0 1
Endoplasmic reticulum aminopeptidase 2
CHEMBL5043
 IC50 6.13 6.13 740.0 1
Endoplasmic reticulum aminopeptidase 1
CHEMBL5939
 Ki 5.46 5.46 3500.0 1
Endoplasmic reticulum aminopeptidase 1
CHEMBL5939
 IC50 5.43 5.43 3694.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucyl-cystinyl aminopeptidase Ki = 18.0 nM 7.75 Inhibition of recombinant human IRAP expressed in GnT1 deficient HEK293S cells u... 28328206
Leucyl-cystinyl aminopeptidase IC50 = 32.0 nM 7.5 Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vi... 27606717
Endoplasmic reticulum aminopeptidase 2 Ki = 200.0 nM 6.7 Inhibition of recombinant human ERAP2 using L-arginyl-7-amido-4-methyl coumarin ... 28328206
Endoplasmic reticulum aminopeptidase 2 IC50 = 740.0 nM 6.13 Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorime... 27606717
Endoplasmic reticulum aminopeptidase 1 Ki = 3500.0 nM 5.46 Inhibition of recombinant human ERAP1 using L-leucine 7-amido-4-methyl coumarin ... 28328206
Endoplasmic reticulum aminopeptidase 1 IC50 = 3694.0 nM 5.43 Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorime... 27606717

Literature References

PubMed DOI Target Context # Activities
27606717 10.1021/acs.jmedchem.6b01031 Unchecked 4
27606717 10.1021/acs.jmedchem.6b01031 Leucyl-cystinyl aminopeptidase 3
28328206 10.1021/acs.jmedchem.6b01890 Unchecked 2
28328206 10.1021/acs.jmedchem.6b01890 Leucyl-cystinyl aminopeptidase 1
28328206 10.1021/acs.jmedchem.6b01890 Endoplasmic reticulum aminopeptidase 2 1
28328206 10.1021/acs.jmedchem.6b01890 Endoplasmic reticulum aminopeptidase 1 1
27606717 10.1021/acs.jmedchem.6b01031 Endoplasmic reticulum aminopeptidase 1 1
27606717 10.1021/acs.jmedchem.6b01031 Endoplasmic reticulum aminopeptidase 2 1

Data from ChEMBL 36 via Core Engine