Compound Detail

CHEMBL1558285

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CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1558285
Phase	Preclinical
Structure Type	MOL
InChI Key	OTVHCDGZUKSAIY-UHFFFAOYSA-M
Parent Compound	CHEMBL1624119
Active Moiety	CHEMBL1624119

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

280.4

MW (Da)

3.54

ALogP

HBA

HBD

20.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H22IN3
MW	407.30
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-0.89

Activity Summary

EC50 10 meas. best 6.16

IC50 8 meas. best 5.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.16	4.9267	686.0	6
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.08	6.08	842.0	1
Unchecked CHEMBL612545	IC50	5.7	5.0533	2010.0	6
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	5.21	5.025	6230.0	2
BJ CHEMBL614358	EC50	4.77	4.7	16864.0	2
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.72	4.72	19210.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	686.0	nM	6.16	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	842.0	nM	6.08	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	2010.0	nM	5.7	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	2710.0	nM	5.57	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	3230.0	nM	5.49	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	6230.0	nM	5.21	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi...	-
Unchecked	EC50	=	9486.0	nM	5.02	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	11169.0	nM	4.95	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	12400.0	nM	4.91	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	14300.0	nM	4.84	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i...	-
Unchecked	EC50	=	15205.0	nM	4.82	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	16864.0	nM	4.77	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	19210.0	nM	4.72	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-
BJ	EC50	=	23645.0	nM	4.63	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	25875.0	nM	4.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	45800.0	nM	4.34	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	48800.0	nM	4.31	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	96132.0	nM	4.02	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-

Data from ChEMBL 36 via Core Engine