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Compound Detail

CHEMBL1821980

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

Basic Information

ChEMBL ID CHEMBL1821980
Phase Preclinical
Structure Type MOL
InChI Key VOSMOKNHAQQSQA-UHFFFAOYSA-N
Parent Compound CHEMBL1852660
Active Moiety CHEMBL1852660
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
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 C17H17BrClNO
MW 366.69
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.25

Activity Summary

Ki 4 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL1907
 Ki 10.22 10.22 0.1 1
Aminopeptidase N
CHEMBL2590
 Ki 10.22 10.22 0.1 1
Bacterial leucyl aminopeptidase
CHEMBL3750
 Ki 4.41 4.41 39000.0 1
Cytosol aminopeptidase
CHEMBL1671610
 Ki 4.16 4.16 70000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 190.45 ng.hr.mL-1 Mus musculus
CL 19.0 mL.min-1.g-1 Homo sapiens
Cmax 348.24 nM Mus musculus
T1/2 0.5833 hr Mus musculus
Tmax 0.5 hr Mus musculus

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 porcine kidney APN using L-leucine-p-nitroanilide as substrate aft... 21843945
Aminopeptidase N Ki = 0.06 nM 10.22 Inhibition of human APN 25982416
Bacterial leucyl aminopeptidase Ki = 39000.0 nM 4.41 Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanili... 21843945
Cytosol aminopeptidase Ki = 70000.0 nM 4.16 Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-n... 21843945

Literature References

PubMed DOI Target Context # Activities
25982416 10.1016/j.bmc.2015.04.066 Mus musculus 5
21843945 10.1016/j.bmc.2011.06.089 Aminopeptidase N 2
25982416 10.1016/j.bmc.2015.04.066 No relevant target 2
21843945 10.1016/j.bmc.2011.06.089 Cytosol aminopeptidase 1
21843945 10.1016/j.bmc.2011.06.089 Bacterial leucyl aminopeptidase 1
25982416 10.1016/j.bmc.2015.04.066 Aminopeptidase N 1
25982416 10.1016/j.bmc.2015.04.066 Plasma 1
25982416 10.1016/j.bmc.2015.04.066 ADMET 1

Data from ChEMBL 36 via Core Engine