Compound Detail

CHEMBL1941052

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)c1ccc(OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1941052
Phase	Preclinical
Structure Type	MOL
InChI Key	BYAGRVGRUDLLDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

3.89

ALogP

HBA

HBD

133.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L6 CHEMBL614793	IC50	8.15	8.15	7.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.85	7.85	14.0	1
NCI-H460 CHEMBL396	IC50	7.77	7.77	17.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	7.58	7.58	26.0	1
Plasmodium falciparum CHEMBL364	IC50	7.54	7.54	29.0	1
Heat shock protein 75 kDa, mitochondrial CHEMBL1075132	IC50	6.4	6.4	400.0	1
Trypanosoma cruzi CHEMBL368	IC50	6.36	6.36	435.0	1
HCT-116 CHEMBL394	IC50	6.06	6.06	870.0	1
Giardia intestinalis CHEMBL612652	IC50	5.5	5.5	3193.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L6	IC50	=	7.0	nM	8.15	Cytotoxicity against rat L6 cells	25547934
Trypanosoma brucei rhodesiense	IC50	=	14.0	nM	7.85	Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt...	25547934
NCI-H460	IC50	=	17.0	nM	7.77	Cytotoxicity against human NCI-H460 after 72 hrs by sulforhodamine B assay	22066525
Heat shock protein HSP 90-beta	IC50	=	26.0	nM	7.58	Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay	22066525
Plasmodium falciparum	IC50	=	29.0	nM	7.54	Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit...	25547934
Heat shock protein 75 kDa, mitochondrial	IC50	=	400.0	nM	6.4	Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues...	29807796
Trypanosoma cruzi	IC50	=	435.0	nM	6.36	Antitrypanosomal activity against Trypanosoma cruzi assessed as growth inhibitio...	25547934
HCT-116	IC50	=	870.0	nM	6.06	Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay	29807796
Giardia intestinalis	IC50	=	3193.0	nM	5.5	Antiprotozoal activity against Giardia lamblia assessed as growth inhibition	25547934

PubMed	DOI	Target Context	# Activities
29807796	10.1016/j.bmcl.2018.05.031	HCT-116	2
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	Trypanosoma brucei rhodesiense	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	ADMET	1
29807796	10.1016/j.bmcl.2018.05.031	Heat shock protein 75 kDa, mitochondrial	1

Data from ChEMBL 36 via Core Engine