Compound Detail

CHEMBL588038

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N#CC(c1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL588038
Phase	Preclinical
Structure Type	MOL
InChI Key	MEUVBYOWCXHDLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.7

MW (Da)

5.98

ALogP

HBA

HBD

49.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.49

IC50 1 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.49	6.0675	321.0	4
Unchecked CHEMBL612545	IC50	6.24	6.24	571.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	321.0	nM	6.49	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	349.0	nM	6.46	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	571.0	nM	6.24	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	EC50	=	590.0	nM	6.23	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Unchecked	EC50	=	8029.0	nM	5.09	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3433997	Glucose transporter	1

Data from ChEMBL 36 via Core Engine