Compound Detail

CHEMBL1382884

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CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1382884
Phase	Preclinical
Structure Type	MOL
InChI Key	QGZOQXAQNKXMKA-UHFFFAOYSA-M
Parent Compound	CHEMBL1619207
Active Moiety	CHEMBL1619207

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

403.7

MW (Da)

6.94

ALogP

HBA

HBD

24.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H47BrN2O
MW	483.58
Aromatic Rings	1
Heavy Atoms	29
NP-Likeness	-0.39

Activity Summary

IC50 13 meas. best 5.52

EC50 7 meas. best 6.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.36	5.5833	440.0	6
Unchecked CHEMBL612545	IC50	5.52	4.794	3020.0	10
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.3	5.3	5060.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.21	5.21	6227.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.05	5.05	8940.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.67	4.67	21500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	440.0	nM	6.36	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	640.0	nM	6.19	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	705.0	nM	6.15	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Unchecked	IC50	=	3020.0	nM	5.52	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	3300.0	nM	5.48	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
DNA damage-inducible transcript 3 protein	IC50	=	5060.0	nM	5.3	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Unchecked	EC50	=	5925.0	nM	5.23	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
ATP-dependent molecular chaperone HSP82	EC50	=	6227.0	nM	5.21	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	6457.0	nM	5.19	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
X-box-binding protein 1	IC50	=	8940.0	nM	5.05	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	18260.0	nM	4.74	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	20080.0	nM	4.7	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	20059.0	nM	4.7	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	20900.0	nM	4.68	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Apoptotic protease-activating factor 1	IC50	=	21500.0	nM	4.67	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	24800.0	nM	4.61	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	25260.0	nM	4.6	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	29590.0	nM	4.53	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	EC50	=	41787.0	nM	4.38	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	IC50	=	41310.0	nM	4.38	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-

Data from ChEMBL 36 via Core Engine