Compound Detail

CHEMBL4443174

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CC(C)=CCC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4443174
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGWABBAGISWEDK-FNXZNAJJSA-N
Parent Compound	CHEMBL4594648
Active Moiety	CHEMBL4594648

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

2.17

ALogP

HBA

HBD

70.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.09	5.09	8060.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.94	4.94	11500.0	1
Leishmania infantum CHEMBL612848	IC50	4.69	4.69	20300.0	1
Trypanosoma brucei CHEMBL612849	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	8060.0	nM	5.09	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 assess...	30638761
Trypanosoma cruzi	IC50	=	11500.0	nM	4.94	Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi...	30638761
Leishmania infantum	IC50	=	20300.0	nM	4.69	Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA...	30638761
Trypanosoma brucei	IC50	=	28000.0	nM	4.55	Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei Squib 427...	30638761

PubMed	DOI	Target Context	# Activities
30638761	10.1016/j.bmc.2019.01.002	Escherichia coli	2
30638761	10.1016/j.bmc.2019.01.002	Mycobacterium tuberculosis	2
30638761	10.1016/j.bmc.2019.01.002	Pseudomonas aeruginosa	1
30638761	10.1016/j.bmc.2019.01.002	Staphylococcus aureus	1
30638761	10.1016/j.bmc.2019.01.002	Candida albicans	1
30638761	10.1016/j.bmc.2019.01.002	Trypanosoma cruzi	1
30638761	10.1016/j.bmc.2019.01.002	Trypanosoma brucei	1
30638761	10.1016/j.bmc.2019.01.002	Trypanosoma brucei rhodesiense	1
30638761	10.1016/j.bmc.2019.01.002	Leishmania infantum	1
30638761	10.1016/j.bmc.2019.01.002	Unchecked	1
30638761	10.1016/j.bmc.2019.01.002	Staphylococcus epidermidis	1

Data from ChEMBL 36 via Core Engine