Compound Detail

CHEMBL4103108

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CC1CCc2nc3ccccc3c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCC(C)C4)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4103108
Phase	Preclinical
Structure Type	MOL
InChI Key	AMMVDIXJUMVRQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.8

MW (Da)

9.29

ALogP

HBA

HBD

49.8

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	6.8	6.74	160.0	2
J774.1 CHEMBL4296442	IC50	5.75	5.75	1800.0	1
Rhodesain CHEMBL4188	IC50	4.58	4.58	26600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	160.0	nM	6.8	Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b...	28698054
Trypanosoma brucei brucei	IC50	=	210.0	nM	6.68	Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b...	28698054
J774.1	IC50	=	1800.0	nM	5.75	Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay	28698054
Rhodesain	IC50	=	26600.0	nM	4.58	Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ...	28698054

PubMed	DOI	Target Context	# Activities
28698054	10.1016/j.bmc.2017.06.051	Rhodesain	3
28698054	10.1016/j.bmc.2017.06.051	Trypanosoma brucei brucei	2
28698054	10.1016/j.bmc.2017.06.051	J774.1	1
28698054	10.1016/j.bmc.2017.06.051	Unchecked	1
28698054	10.1016/j.bmc.2017.06.051	Trypanothione reductase	1
28698054	10.1016/j.bmc.2017.06.051	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine