Compound Detail

CHEMBL4584496

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S=C(N/N=C/c1ccccn1)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4584496
Phase	Preclinical
Structure Type	MOL
InChI Key	JHWPKWSWTSDZLG-XNTDXEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

256.3

MW (Da)

2.40

ALogP

HBA

HBD

49.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H12N4S
MW	256.33
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-2.39

Activity Summary

IC50 14 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	6.72	5.965	190.0	2
GES1 CHEMBL4296415	IC50	6.5	6.5	320.0	1
MES-SA/Dx5 CHEMBL613827	IC50	6.25	6.245	562.3	2
Unchecked CHEMBL612545	IC50	6.17	6.17	670.0	1
MES-SA CHEMBL614343	IC50	6.16	6.15	691.8	2
PC-3 CHEMBL390	IC50	5.76	5.76	1750.0	1
ECa-109 cell line CHEMBL614668	IC50	5.52	5.52	3020.0	1
MGC-803 CHEMBL3706566	IC50	5.34	5.17	4583.0	2
Leishmania amazonensis CHEMBL612877	IC50	4.93	4.68	11830.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	190.0	nM	6.72	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte...	37062170
GES1	IC50	=	320.0	nM	6.5	Antiproliferative activity against human GES-1 cells assessed as reduction in ce...	31614257
MES-SA/Dx5	IC50	=	562.34	nM	6.25	Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent...	27161177
MES-SA/Dx5	IC50	=	580.0	nM	6.24	Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent...	27161177
Unchecked	IC50	=	670.0	nM	6.17	Antiproliferative activity against human WPMY-1 cells assessed as reduction in c...	31614257
MES-SA	IC50	=	691.83	nM	6.16	Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro...	27161177
MES-SA	IC50	=	720.0	nM	6.14	Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro...	27161177
PC-3	IC50	=	1750.0	nM	5.76	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257
ECa-109 cell line	IC50	=	3020.0	nM	5.52	Antiproliferative activity against human EC109 cells assessed as reduction in ce...	31614257
MGC-803	IC50	=	4583.0	nM	5.34	Antiproliferative activity against human MGC-803 cells assessed as reduction in ...	32438199
Trypanosoma cruzi	IC50	=	6090.0	nM	5.21	Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i...	37062170
MGC-803	IC50	=	9960.0	nM	5.0	Antiproliferative activity against human MGC803 cells assessed as reduction in c...	31614257
Leishmania amazonensis	IC50	=	11830.0	nM	4.93	Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast...	37062170
Leishmania amazonensis	IC50	=	36720.0	nM	4.43	Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 amastig...	37062170

Literature References

PubMed	DOI	Target Context	# Activities
37062170	10.1016/j.ejmech.2023.115310	Trypanosoma cruzi	13
37062170	10.1016/j.ejmech.2023.115310	ADMET	4
31614257	10.1016/j.ejmech.2019.111764	Unchecked	3
37062170	10.1016/j.ejmech.2023.115310	Splenocyte	3
27161177	10.1016/j.ejmech.2016.03.078	MES-SA	2
27161177	10.1016/j.ejmech.2016.03.078	MES-SA/Dx5	2
37062170	10.1016/j.ejmech.2023.115310	Leishmania amazonensis	2
31614257	10.1016/j.ejmech.2019.111764	GES1	1
31614257	10.1016/j.ejmech.2019.111764	ECa-109 cell line	1
31614257	10.1016/j.ejmech.2019.111764	MGC-803	1
31614257	10.1016/j.ejmech.2019.111764	PC-3	1
32438199	10.1016/j.ejmech.2020.112349	MGC-803	1
37062170	10.1016/j.ejmech.2023.115310	RAW264.7	1
37062170	10.1016/j.ejmech.2023.115310	Unchecked	1

Data from ChEMBL 36 via Core Engine