Compound Detail

CHEMBL2180996

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O=C(NO)/C(=C\c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2180996
Phase	Preclinical
Structure Type	MOL
InChI Key	AFTNYQQEGYCLRW-DHDCSXOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.3

MW (Da)

2.17

ALogP

HBA

HBD

78.4

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.37	7.37	43.0	1
Aminopeptidase N CHEMBL2590	IC50	5.38	5.38	4200.0	1
Plasmodium falciparum CHEMBL364	IC50	4.52	4.52	30400.0	1
MRC5 CHEMBL614181	IC50	4.49	4.49	32200.0	1

Parameter	Value	Units	Species
T1/2	24.0	hr	Homo sapiens
T1/2	3.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	43.0	nM	7.37	Inhibition of Plasmodium falciparum AM1 using Leu-pNA as substrate preincubated ...	23176597
Aminopeptidase N	IC50	=	4200.0	nM	5.38	Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as ...	23176597
Plasmodium falciparum	IC50	=	30400.0	nM	4.52	Antimalarial activity against Plasmodium falciparum K1 infected in human O posit...	23176597
MRC5	IC50	=	32200.0	nM	4.49	Cytotoxicity against human MRC5 SV2 cells after 72 hrs by resazurin fluorimetric...	23176597

PubMed	DOI	Target Context	# Activities
23176597	10.1021/jm301506h	Plasma	2
23176597	10.1021/jm301506h	No relevant target	2
23176597	10.1021/jm301506h	Aminopeptidase N	1
23176597	10.1021/jm301506h	Unchecked	1
23176597	10.1021/jm301506h	MRC5	1
23176597	10.1021/jm301506h	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine