Compound Detail

CHEMBL530291

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Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL530291
Phase	Preclinical
Structure Type	MOL
InChI Key	BYINZKWJJXQRPC-UHFFFAOYSA-N
Parent Compound	CHEMBL528708
Active Moiety	CHEMBL528708

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

258.4

MW (Da)

3.53

ALogP

HBA

HBD

28.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H27BrN2
MW	339.32
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	-0.39

Activity Summary

IC50 9 meas. best 6.6

EC50 4 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.15	5.8175	7.0	4
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	6.6	6.6	251.0	1
Hexose transporter 1 CHEMBL4697	IC50	6.51	6.51	306.0	1
Glucose transporter CHEMBL3431938	IC50	6.41	6.41	392.0	1
Unchecked CHEMBL612545	IC50	6.02	6.02	950.0	1
COUP transcription factor 2 CHEMBL1961790	IC50	5.45	5.45	3519.0	1
Jurkat CHEMBL397	IC50	5.15	5.15	7150.0	1
Galanin receptor type 3 CHEMBL2731	IC50	5.08	5.08	8409.0	1
Neuropeptide Y receptor type 1 CHEMBL4777	IC50	5.06	5.06	8751.0	1
Neuropeptide Y receptor type 2 CHEMBL4018	IC50	4.84	4.84	14570.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	7.0	nM	8.15	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ...	-
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	251.0	nM	6.6	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Hexose transporter 1	IC50	=	306.0	nM	6.51	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Glucose transporter	IC50	=	392.0	nM	6.41	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Unchecked	IC50	=	950.0	nM	6.02	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
COUP transcription factor 2	IC50	=	3519.0	nM	5.45	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
Unchecked	EC50	=	6524.0	nM	5.18	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Jurkat	IC50	=	7150.0	nM	5.15	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Unchecked	EC50	=	8022.0	nM	5.1	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Galanin receptor type 3	IC50	=	8409.0	nM	5.08	PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res...	-
Neuropeptide Y receptor type 1	IC50	=	8751.0	nM	5.06	PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne...	-
Unchecked	EC50	=	14327.0	nM	4.84	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Neuropeptide Y receptor type 2	IC50	=	14570.0	nM	4.84	PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor ...	-

Literature References

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

Data from ChEMBL 36 via Core Engine