Compound Detail

CHEMBL4856398

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N=C(N)c1ccc(-c2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)s2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4856398
Phase	Preclinical
Structure Type	MOL
InChI Key	YQVDKRSEECLGSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.53

ALogP

HBA

HBD

128.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.82	7.82	15.0	1
Unchecked CHEMBL612545	IC50	5.65	5.65	2240.0	1
L6 CHEMBL614793	IC50	4.84	4.84	14500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	15.0	nM	7.82	Antiprotozoal activity against long slender blood stream form Trypanosoma brucei...	36958267
Unchecked	IC50	=	2240.0	nM	5.65	Cytotoxicity against mouse MigA9 cells harboring mouse Hoxa9 gene incubated for ...	30645099
L6	IC50	=	14500.0	nM	4.84	Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba...	36958267

PubMed	DOI	Target Context	# Activities
30645099	10.1021/acs.jmedchem.8b01448	Unchecked	9
30645099	10.1021/acs.jmedchem.8b01448	HOXA9 DNA binding site	7
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	No relevant target	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