Compound Detail

CHEMBL1941050

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1941050
Phase	Preclinical
Structure Type	MOL
InChI Key	WURSGCMBSCSYOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

2.29

ALogP

HBA

HBD

137.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.66	7.66	22.0	1
Plasmodium falciparum CHEMBL364	IC50	7.43	7.43	37.0	1
NCI-H460 CHEMBL396	IC50	6.96	6.96	110.0	1
L6 CHEMBL614793	IC50	6.84	6.84	146.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	6.67	6.67	214.0	1
Giardia intestinalis CHEMBL612652	IC50	6.01	6.01	983.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.78	4.78	16700.0	1
Heat shock protein 75 kDa, mitochondrial CHEMBL1075132	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	22.0	nM	7.66	Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt...	25547934
Plasmodium falciparum	IC50	=	37.0	nM	7.43	Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit...	25547934
NCI-H460	IC50	=	110.0	nM	6.96	Cytotoxicity against human NCI-H460 after 72 hrs by sulforhodamine B assay	22066525
L6	IC50	=	146.0	nM	6.84	Cytotoxicity against rat L6 cells	25547934
Heat shock protein HSP 90-beta	IC50	=	214.0	nM	6.67	Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay	22066525
Giardia intestinalis	IC50	=	983.0	nM	6.01	Antiprotozoal activity against Giardia lamblia assessed as growth inhibition	25547934
Trypanosoma cruzi	IC50	=	16700.0	nM	4.78	Antitrypanosomal activity against Trypanosoma cruzi assessed as growth inhibitio...	25547934
Heat shock protein 75 kDa, mitochondrial	IC50	=	20000.0	nM	4.7	Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues...	29807796

PubMed	DOI	Target Context	# Activities
25547934	10.1016/j.bmcl.2014.12.048	Trypanosoma brucei rhodesiense	3
22066525	10.1021/jm201155e	NCI-H460	1
22066525	10.1021/jm201155e	Heat shock protein HSP 90-beta	1
25547934	10.1016/j.bmcl.2014.12.048	Trypanosoma cruzi	1
25547934	10.1016/j.bmcl.2014.12.048	Plasmodium falciparum	1
25547934	10.1016/j.bmcl.2014.12.048	Giardia intestinalis	1
25547934	10.1016/j.bmcl.2014.12.048	L6	1
29807796	10.1016/j.bmcl.2018.05.031	HCT-116	1
29807796	10.1016/j.bmcl.2018.05.031	Heat shock protein 75 kDa, mitochondrial	1

Data from ChEMBL 36 via Core Engine