Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4101200

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101200
Phase Preclinical
Structure Type MOL
InChI Key QCPJTEUURKCRNT-BHIFYINESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
2.03
ALogP
4
HBA
4
HBD
135.5
PSA (Ų)
0.29
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 C24H30N3O4P
MW 455.50
Aromatic Rings 2
Heavy Atoms 32

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucyl-cystinyl aminopeptidase
CHEMBL2693
 IC50 8.7 8.7 2.0 1
Interleukin-1 receptor antagonist protein
CHEMBL4523191
 IC50 8.7 8.7 2.0 1
Endoplasmic reticulum aminopeptidase 2
CHEMBL5043
 IC50 7.43 6.4467 37.0 3
Endoplasmic reticulum aminopeptidase 1
CHEMBL5939
 IC50 7.37 6.39 43.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucyl-cystinyl aminopeptidase IC50 = 2.0 nM 8.7 Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vi... 27606717
Interleukin-1 receptor antagonist protein IC50 = 2.0 nM 8.7 Inhibition of human IRAP using L-leucine 7-amido-4-methyl coumarin substrate by ... 30846252
Endoplasmic reticulum aminopeptidase 2 IC50 = 37.0 nM 7.43 Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorime... 27606717
Endoplasmic reticulum aminopeptidase 2 IC50 = 37.0 nM 7.43 Inhibition of ERAP2 (unknown origin) 30846252
Endoplasmic reticulum aminopeptidase 1 IC50 = 43.0 nM 7.37 Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorime... 27606717
Endoplasmic reticulum aminopeptidase 1 IC50 = 43.0 nM 7.37 Inhibition of ERAP1 (unknown origin) 30846252
Endoplasmic reticulum aminopeptidase 2 IC50 = 33000.0 nM 4.48 Inhibition of human ERAP2 33359953
Endoplasmic reticulum aminopeptidase 1 IC50 = 37000.0 nM 4.43 Inhibition of human ERAP1 33359953

Literature References

PubMed DOI Target Context # Activities
27606717 10.1021/acs.jmedchem.6b01031 Endoplasmic reticulum aminopeptidase 1 1
27606717 10.1021/acs.jmedchem.6b01031 Endoplasmic reticulum aminopeptidase 2 1
27606717 10.1021/acs.jmedchem.6b01031 Leucyl-cystinyl aminopeptidase 1
30846252 10.1016/j.bmcl.2019.02.034 Endoplasmic reticulum aminopeptidase 1 1
30846252 10.1016/j.bmcl.2019.02.034 Endoplasmic reticulum aminopeptidase 2 1
30846252 10.1016/j.bmcl.2019.02.034 Interleukin-1 receptor antagonist protein 1
33359953 10.1016/j.ejmech.2020.113053 Endoplasmic reticulum aminopeptidase 2 1
33359953 10.1016/j.ejmech.2020.113053 Endoplasmic reticulum aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine