Compound Detail

CHEMBL1383664

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O=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1383664
Phase	Preclinical
Structure Type	MOL
InChI Key	RIZYPZARPUANTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.7

MW (Da)

2.36

ALogP

HBA

HBD

38.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.32

EC50 3 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.32	5.4675	478.0	4
Heat shock factor protein 1 CHEMBL5313	EC50	5.94	5.94	1138.0	1
Jurkat CHEMBL397	IC50	5.86	5.86	1390.0	1
Unchecked CHEMBL612545	EC50	4.85	4.69	14031.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	478.0	nM	6.32	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Heat shock factor protein 1	EC50	=	1138.0	nM	5.94	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Jurkat	IC50	=	1390.0	nM	5.86	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Unchecked	IC50	=	3450.0	nM	5.46	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	8760.0	nM	5.06	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	9330.0	nM	5.03	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Unchecked	EC50	=	14031.0	nM	4.85	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Unchecked	EC50	=	29563.0	nM	4.53	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-

Data from ChEMBL 36 via Core Engine