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Compound Detail

CHEMBL1821978

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Cl.NC1CCc2cccc(-c3ccccc3)c2CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1821978
Phase Preclinical
Structure Type MOL
InChI Key QDLPFXRBZXAZRL-UHFFFAOYSA-N
Parent Compound CHEMBL1852652
Active Moiety CHEMBL1852652
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.74
ALogP
2
HBA
1
HBD
43.1
PSA (Ų)
0.79
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 C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.39

Activity Summary

Ki 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL2590
 Ki 8.15 8.15 7.0 3
Aminopeptidase N
CHEMBL2189140
 Ki 8.0 8.0 10.0 1
Aminopeptidase N
CHEMBL1907
 Ki 7.96 7.96 11.0 1
Bacterial leucyl aminopeptidase
CHEMBL3750
 Ki 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N Ki = 7.0 nM 8.15 Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate aft... 21843945
Aminopeptidase N Ki = 7.0 nM 8.15 Inhibition of pig APN using L-leucine-p-nitroanilide as substrate measured every... 23428964
Aminopeptidase N Ki = 7.0 nM 8.15 Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release ... 25982416
Aminopeptidase N Ki = 10.0 nM 8.0 Inhibition of mouse APN using L-leucine-p-nitroanilide as substrate measured eve... 23428964
Aminopeptidase N Ki = 11.0 nM 7.96 Inhibition of human APN using L-leucine-p-nitroanilide as substrate measured eve... 23428964
Bacterial leucyl aminopeptidase Ki = 28000.0 nM 4.55 Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanili... 21843945

Literature References

PubMed DOI Target Context # Activities
23428964 10.1016/j.bmc.2012.12.038 HUVEC 5
23428964 10.1016/j.bmc.2012.12.038 Mus musculus 4
23428964 10.1016/j.bmc.2012.12.038 No relevant target 3
23428964 10.1016/j.bmc.2012.12.038 Aminopeptidase N 3
23428964 10.1016/j.bmc.2012.12.038 A673 2
23428964 10.1016/j.bmc.2012.12.038 NON-PROTEIN TARGET 2
23428964 10.1016/j.bmc.2012.12.038 Collagenase 3 1
25982416 10.1016/j.bmc.2015.04.066 Bacterial leucyl aminopeptidase 1
25982416 10.1016/j.bmc.2015.04.066 Cytosol aminopeptidase 1
25982416 10.1016/j.bmc.2015.04.066 Aminopeptidase N 1
23428964 10.1016/j.bmc.2012.12.038 72 kDa type IV collagenase 1
23428964 10.1016/j.bmc.2012.12.038 Matrix metalloproteinase-9 1
23428964 10.1016/j.bmc.2012.12.038 Stromelysin-3 1
23428964 10.1016/j.bmc.2012.12.038 Macrophage metalloelastase 1
21843945 10.1016/j.bmc.2011.06.089 Aminopeptidase N 1
21843945 10.1016/j.bmc.2011.06.089 Bacterial leucyl aminopeptidase 1
21843945 10.1016/j.bmc.2011.06.089 Cytosol aminopeptidase 1

Data from ChEMBL 36 via Core Engine