Compound Detail

CHEMBL3134088

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CCS(=O)(=O)Nc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3134088
Phase	Preclinical
Structure Type	MOL
InChI Key	QOTAAGGHMKSYQV-QNGOZBTKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.6

MW (Da)

3.84

ALogP

HBA

HBD

90.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.76	6.64	173.0	4
Trypanosoma brucei CHEMBL612849	EC50	5.88	5.88	1320.0	1
Leishmania major CHEMBL612879	EC50	5.56	5.56	2770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	173.0	nM	6.76	Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum C2B a...	24910766
Plasmodium falciparum	EC50	=	242.0	nM	6.62	Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Pl...	24910766
Plasmodium falciparum	EC50	=	241.0	nM	6.62	Antiprotozoal activity against Plasmodium falciparum D6 assessed as growth inhib...	24910766
Plasmodium falciparum	EC50	=	273.0	nM	6.56	Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 as...	24910766
Trypanosoma brucei	EC50	=	1320.0	nM	5.88	Antiprotozoal activity against Trypanosoma brucei 427 assessed as growth inhibit...	24910766
Leishmania major	EC50	=	2770.0	nM	5.56	Antiprotozoal activity against promastigote stage of Leishmania major assessed a...	24910766

PubMed	DOI	Target Context	# Activities
24910766	10.1039/c4md00045e	Plasmodium falciparum	4
24910766	10.1039/c4md00045e	Leishmania major	2
24910766	10.1039/c4md00045e	HepG2	1
24910766	10.1039/c4md00045e	Trypanosoma brucei	1

Data from ChEMBL 36 via Core Engine