Compound Detail

CHEMBL116847

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COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116847
Phase	Preclinical
Structure Type	MOL
InChI Key	HXEYXRLBHNWGHQ-JLHYYAGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.3

MW (Da)

3.64

ALogP

HBA

HBD

61.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.16	7.16	69.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	5.54	5.54	2850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	69.0	nM	7.16	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in...	29499486
Human immunodeficiency virus 1	IC50	=	2850.0	nM	5.54	Antiviral activity against X4 tropic HIV-1 clone pNL4-3 infected in H9 cells ass...	25847768

PubMed	DOI	Target Context	# Activities
15189040	10.1021/jm0311036	SISO	1
15189040	10.1021/jm0311036	5637	1
15189040	10.1021/jm0311036	KYSE-70 cell line	1
22082667	10.1016/j.bmc.2011.10.062	Botulinum neurotoxin type A	1
22082667	10.1016/j.bmc.2011.10.062	Lethal factor	1
25847768	10.1016/j.ejmech.2015.03.050	Human immunodeficiency virus 1	1
25847768	10.1016/j.ejmech.2015.03.050	Unchecked	1
25847768	10.1016/j.ejmech.2015.03.050	H9	1
29499486	10.1016/j.ejmech.2018.01.082	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine