Compound Detail

CHEMBL4469221

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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469221
Phase	Preclinical
Structure Type	MOL
InChI Key	LAONMQJSFAWGTR-SESTXTCCSA-N
Parent Compound	CHEMBL4596984
Active Moiety	CHEMBL4596984

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.7

MW (Da)

5.39

ALogP

HBA

HBD

70.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.3	6.3	500.0	1
Trypanosoma cruzi CHEMBL368	IC50	6.28	6.28	530.0	1
Unchecked CHEMBL612545	IC50	5.8	5.8	1590.0	1
Staphylococcus aureus CHEMBL352	IC50	5.74	5.74	1840.0	1
Trypanosoma brucei CHEMBL612849	IC50	5.7	5.7	2010.0	1
Leishmania infantum CHEMBL612848	IC50	5.62	5.62	2380.0	1
Candida albicans CHEMBL366	IC50	5.1	5.1	8000.0	1
Staphylococcus epidermidis CHEMBL353	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	500.0	nM	6.3	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 assess...	30638761
Trypanosoma cruzi	IC50	=	530.0	nM	6.28	Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi...	30638761
Unchecked	IC50	=	1590.0	nM	5.8	Cytotoxicity against human MRC5 SV2 cells after 3 days by resazurin dye based fl...	30638761
Staphylococcus aureus	IC50	=	1840.0	nM	5.74	Antibacterial activity against Staphylococcus aureus ATCC 6538 after 17 hrs by r...	30638761
Trypanosoma brucei	IC50	=	2010.0	nM	5.7	Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei Squib 427...	30638761
Leishmania infantum	IC50	=	2380.0	nM	5.62	Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA...	30638761
Candida albicans	IC50	=	8000.0	nM	5.1	Antifungal activity against azole-resistant Candida albicans after 24 hrs by res...	30638761
Staphylococcus epidermidis	IC50	=	63000.0	nM	4.2	Growth inhibition of Staphylococcus epidermidis ATCC 35984	30638761

PubMed	DOI	Target Context	# Activities
30638761	10.1016/j.bmc.2019.01.002	Escherichia coli	3
30638761	10.1016/j.bmc.2019.01.002	Pseudomonas aeruginosa	3
30638761	10.1016/j.bmc.2019.01.002	Mycobacterium tuberculosis	2
30638761	10.1016/j.bmc.2019.01.002	Staphylococcus epidermidis	2
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

Data from ChEMBL 36 via Core Engine