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Compound Detail

CHEMBL219618

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O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219618
Phase Preclinical
Structure Type MOL
InChI Key HPODXRZHNDBMJC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
1.81
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17FN2O3
MW 316.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1
Aminopeptidase N
CHEMBL4117
 IC50 7.24 7.24 57.0 1
Aminopeptidase N
CHEMBL2590
 IC50 5.44 5.44 3616.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.76 4.365 17400.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8 hr Rattus norvegicus
T1/2 15.0 hr Rattus norvegicus
T1/2 24.0 hr Homo sapiens
T1/2 24.0 hr -
T1/2 24.0 hr Homo sapiens
T1/2 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 27.0 nM 7.57 Inhibition of Plasmodium falciparum AM1 using Leu-pNA as substrate preincubated ... 23176597
Aminopeptidase N IC50 = 57.0 nM 7.24 Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase 17326615
Aminopeptidase N IC50 = 3616.0 nM 5.44 Inhibition of pig kidney microsomal APN 17326615
Aminopeptidase N IC50 = 3616.0 nM 5.44 Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as ... 23176597
Plasmodium falciparum IC50 = 17400.0 nM 4.76 Antimalarial activity against Plasmodium falciparum K1 infected in human O posit... 23176597
Plasmodium falciparum IC50 = 57000.0 nM 4.24 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum F32 17326615
Plasmodium falciparum IC50 = 59000.0 nM 4.23 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 17326615
Plasmodium falciparum IC50 = 59000.0 nM 4.23 Antimalarial activity against Plasmodium falciparum FcB1 infected in human O pos... 23176597

Literature References

PubMed DOI Target Context # Activities
17326615 10.1021/jm061169b Aminopeptidase N 4
19821586 10.1021/jm900648x Plasma 3
17326615 10.1021/jm061169b No relevant target 2
17326615 10.1021/jm061169b Plasmodium falciparum 2
19821586 10.1021/jm900648x No relevant target 2
23176597 10.1021/jm301506h Plasma 2
23176597 10.1021/jm301506h No relevant target 2
23176597 10.1021/jm301506h Plasmodium falciparum 2
17326615 10.1021/jm061169b Rattus norvegicus 1
17326615 10.1021/jm061169b Unchecked 1
23176597 10.1021/jm301506h MRC5 1
23176597 10.1021/jm301506h Aminopeptidase N 1
23176597 10.1021/jm301506h Unchecked 1
28985084 10.1021/acs.jmedchem.7b01444 Plasma 1

Data from ChEMBL 36 via Core Engine