Compound Detail

CHEMBL4866022

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N=C(N)c1ccc(-c2ccc(-c3cc4cc(C(=N)N)ccc4[nH]3)o2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4866022
Phase	Preclinical
Structure Type	MOL
InChI Key	BTIGNEOIAOCYLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

3.06

ALogP

HBA

HBD

141.6

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.24	8.24	5.8	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	8.22	8.22	6.0	1
L6 CHEMBL614793	IC50	4.3	4.3	50400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	5.8	nM	8.24	Antiprotozoal activity against chloroquine resistant Plasmodium falciparum K1 in...	36958267
Trypanosoma brucei rhodesiense	IC50	=	6.0	nM	8.22	Antiprotozoal activity against long slender blood stream form Trypanosoma brucei...	36958267
L6	IC50	=	50400.0	nM	4.3	Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba...	36958267

PubMed	DOI	Target Context	# Activities
36958267	10.1016/j.ejmech.2023.115287	Trypanosoma brucei rhodesiense	2
36958267	10.1016/j.ejmech.2023.115287	ADMET	2
30645099	10.1021/acs.jmedchem.8b01448	HOXA9 DNA binding site	1
30645099	10.1021/acs.jmedchem.8b01448	ADMET	1
36958267	10.1016/j.ejmech.2023.115287	AT rich DNA	1
36958267	10.1016/j.ejmech.2023.115287	Plasmodium falciparum	1
36958267	10.1016/j.ejmech.2023.115287	L6	1

Data from ChEMBL 36 via Core Engine