Compound Detail

CHEMBL1597716

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CCCc1cc(NC(=O)CCl)n(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1597716
Phase	Preclinical
Structure Type	MOL
InChI Key	JFZBHJLHWLTYRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.8

MW (Da)

3.00

ALogP

HBA

HBD

46.9

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

EC50 2 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.16	5.845	700.0	2
HEK293 CHEMBL614818	IC50	5.34	5.145	4549.0	2
HEK293 CHEMBL614818	EC50	4.84	4.84	14300.0	1
BJ CHEMBL614358	EC50	4.53	4.53	29719.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	700.0	nM	6.16	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	2930.0	nM	5.53	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
HEK293	IC50	=	4549.0	nM	5.34	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
HEK293	IC50	=	11128.0	nM	4.95	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	EC50	=	14300.0	nM	4.84	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
BJ	EC50	=	29719.0	nM	4.53	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine