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

CHEMBL1852660

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
NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1852660
Phase Preclinical
Structure Type MOL
InChI Key XFZZDIHCNHYESF-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

330.2
MW (Da)
3.50
ALogP
2
HBA
1
HBD
43.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrNO
MW 330.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.25

Activity Summary

IC50 3 meas. best 6.92
Ki 3 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL2590
 Ki 10.22 10.22 0.1 1
Aminopeptidase N
CHEMBL2189140
 Ki 9.7 9.7 0.2 1
Aminopeptidase N
CHEMBL1907
 Ki 9.46 9.46 0.3 1
Interleukin-1 receptor antagonist protein
CHEMBL4523191
 IC50 6.92 6.92 120.0 1
Endoplasmic reticulum aminopeptidase 2
CHEMBL5043
 IC50 6.41 6.41 390.0 1
Endoplasmic reticulum aminopeptidase 1
CHEMBL5939
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N Ki = 0.06 nM 10.22 Inhibition of pig APN using L-leucine-p-nitroanilide as substrate measured every... 23428964
Aminopeptidase N Ki = 0.2 nM 9.7 Inhibition of mouse APN using L-leucine-p-nitroanilide as substrate measured eve... 23428964
Aminopeptidase N Ki = 0.35 nM 9.46 Inhibition of human APN using L-leucine-p-nitroanilide as substrate measured eve... 23428964
Interleukin-1 receptor antagonist protein IC50 = 120.0 nM 6.92 Inhibition of human recombinant IRAP expressed in baculovirus infected Sf9 cells... 39011823
Endoplasmic reticulum aminopeptidase 2 IC50 = 390.0 nM 6.41 Inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cell... 39011823
Endoplasmic reticulum aminopeptidase 1 IC50 = 1600.0 nM 5.8 Inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cell... 39011823

Literature References

PubMed DOI Target Context # Activities
23428964 10.1016/j.bmc.2012.12.038 HUVEC 6
23428964 10.1016/j.bmc.2012.12.038 Aminopeptidase N 5
23428964 10.1016/j.bmc.2012.12.038 NON-PROTEIN TARGET 5
23428964 10.1016/j.bmc.2012.12.038 Mus musculus 3
23428964 10.1016/j.bmc.2012.12.038 No relevant target 3
23428964 10.1016/j.bmc.2012.12.038 A673 2
23428964 10.1016/j.bmc.2012.12.038 HT-29 1
23428964 10.1016/j.bmc.2012.12.038 Collagenase 3 1
23428964 10.1016/j.bmc.2012.12.038 Macrophage metalloelastase 1
23428964 10.1016/j.bmc.2012.12.038 Stromelysin-3 1
23428964 10.1016/j.bmc.2012.12.038 Matrix metalloproteinase-9 1
23428964 10.1016/j.bmc.2012.12.038 72 kDa type IV collagenase 1
39011823 10.1021/acs.jmedchem.4c00840 Endoplasmic reticulum aminopeptidase 1 1
39011823 10.1021/acs.jmedchem.4c00840 Endoplasmic reticulum aminopeptidase 2 1
39011823 10.1021/acs.jmedchem.4c00840 Interleukin-1 receptor antagonist protein 1

Data from ChEMBL 36 via Core Engine