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Compound Detail

CHEMBL328470

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CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)CC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328470
Phase Preclinical
Structure Type MOL
InChI Key VVFDRGRIBSABAD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

519.1
MW (Da)
3.08
ALogP
7
HBA
3
HBD
101.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H39ClN6O3
MW 519.09
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL1907
 IC50 7.55 7.55 28.0 1
Aminopeptidase N
CHEMBL2590
 IC50 7.55 7.55 28.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.5 6.5 317.0 2
Aminopeptidase N
CHEMBL4117
 IC50 6.07 6.07 854.0 2
Unchecked
CHEMBL612545
 IC50 6.07 6.07 854.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N IC50 = 28.0 nM 7.55 Inhibitory activity against mammalian Aminopeptidase N (APN) 12873488
Aminopeptidase N IC50 = 28.0 nM 7.55 Inhibition of APN in porcine kidney using Leu-p-NA as substrate 29630364
Aminopeptidase N IC50 = 28.0 nM 7.55 Inhibition of porcine kidney aminopeptidase N using Leu-pNA as substrate by micr... 33534577
Plasmodium falciparum IC50 = 317.0 nM 6.5 Inhibitory activity against Plasmodium falciparum FcB1 12873488
Plasmodium falciparum IC50 = 317.0 nM 6.5 Antimalarial activity against Plasmodium falciparum FcB1 preincubated for 24 hrs... 33534577
Aminopeptidase N IC50 = 854.0 nM 6.07 Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase 12873488
Aminopeptidase N IC50 = 854.0 nM 6.07 Inhibition of Plasmodium falciparum malaria M1 alanyl aminopeptidase using Leu-p... 29630364
Unchecked IC50 = 854.0 nM 6.07 Inhibition of recombinant Plasmodium falciparum A-M1 using Leu-pNA as substrate ... 33534577

Literature References

PubMed DOI Target Context # Activities
12873488 10.1016/s0960-894x(03)00550-x Aminopeptidase N 2
29630364 10.1021/acs.jmedchem.7b00782 Aminopeptidase N 2
12873488 10.1016/s0960-894x(03)00550-x Plasmodium falciparum 1
12873488 10.1016/s0960-894x(03)00550-x Unchecked 1
29630364 10.1021/acs.jmedchem.7b00782 Unchecked 1
33534577 10.1021/acs.jmedchem.0c01721 Unchecked 1
33534577 10.1021/acs.jmedchem.0c01721 Plasmodium falciparum 1
33534577 10.1021/acs.jmedchem.0c01721 Aminopeptidase N 1

Data from ChEMBL 36 via Core Engine