Compound Detail

CHEMBL4081852

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Cc1ccnc(C)c1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4081852
Phase	Preclinical
Structure Type	MOL
InChI Key	UBIXTVHUCALUIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.4

MW (Da)

5.06

ALogP

HBA

HBD

50.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.3

IC50 2 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	6.7	6.7	200.0	1
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	6.3	6.3	500.0	1
MRC5 CHEMBL614181	EC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	200.0	nM	6.7	Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substra...	29125744
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Trypanosoma brucei NMT using [3H]-myristoyl-coA/biotinylated CAP5....	29125744
Trypanosoma brucei brucei	EC50	=	500.0	nM	6.3	Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei s427...	29125744
MRC5	EC50	=	2300.0	nM	5.64	CYtotoxicity against human MRC5 cells after 69 hrs by resazurin assay	29125744

PubMed	DOI	Target Context	# Activities
29125744	10.1021/acs.jmedchem.7b01255	Unchecked	2
29125744	10.1021/acs.jmedchem.7b01255	Trypanosoma brucei brucei	1
29125744	10.1021/acs.jmedchem.7b01255	Glycylpeptide N-tetradecanoyltransferase 1	1
29125744	10.1021/acs.jmedchem.7b01255	MRC5	1

Data from ChEMBL 36 via Core Engine