Compound Detail

CHEMBL1789993

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C(C#CCCCCCCCCC[n+]1ccccc1)#CCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1789993
Phase	Preclinical
Structure Type	MOL
InChI Key	WNWWBXZVLOZGOJ-UHFFFAOYSA-L
Parent Compound	CHEMBL1618725
Active Moiety	CHEMBL1618725

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.7

MW (Da)

7.21

ALogP

HBA

HBD

7.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.3

IC50 2 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.3	6.275	50.0	2
BJ CHEMBL614358	EC50	5.64	5.43	2276.0	2
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.6	5.525	2524.0	2
Unchecked CHEMBL612545	IC50	5.55	5.475	2800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	50.0	nM	7.3	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
BJ	EC50	=	2276.0	nM	5.64	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
ATP-dependent molecular chaperone HSP82	EC50	=	2524.0	nM	5.6	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
Unchecked	IC50	=	2800.0	nM	5.55	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
ATP-dependent molecular chaperone HSP82	EC50	=	3524.0	nM	5.45	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	4020.0	nM	5.4	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	5683.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	6018.0	nM	5.22	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine