Compound Detail

CHEMBL1347071

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CCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1347071
Phase	Preclinical
Structure Type	MOL
InChI Key	BTIYBCHEQNRAOS-UHFFFAOYSA-M
Parent Compound	CHEMBL1617062
Active Moiety	CHEMBL1617062

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.5

MW (Da)

6.03

ALogP

HBA

HBD

3.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.26

EC50 6 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.52	6.192	3.0	5
Unchecked CHEMBL612545	IC50	6.26	5.0629	550.0	7
Luciferin 4-monooxygenase CHEMBL5567	EC50	4.17	4.17	67866.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	3.0	nM	8.52	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Unchecked	IC50	=	550.0	nM	6.26	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	EC50	=	798.0	nM	6.1	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	820.0	nM	6.09	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	868.0	nM	6.06	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	1980.0	nM	5.7	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	8650.0	nM	5.06	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	15140.0	nM	4.82	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	18600.0	nM	4.73	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	26824.0	nM	4.57	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	49800.0	nM	4.3	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	64722.0	nM	4.19	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Luciferin 4-monooxygenase	EC50	=	67866.0	nM	4.17	PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit...	-

Data from ChEMBL 36 via Core Engine