Compound Detail

CHEMBL1430068

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(OC)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1430068
Phase	Preclinical
Structure Type	MOL
InChI Key	HZEBNJIMAAAVHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.0

MW (Da)

4.47

ALogP

HBA

HBD

67.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.14

IC50 3 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.24	5.75	570.0	3
Unchecked CHEMBL612545	EC50	6.14	6.02	721.0	3
BJ CHEMBL614358	EC50	5.94	5.4367	1146.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	570.0	nM	6.24	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B...	-
Unchecked	IC50	=	650.0	nM	6.19	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel...	-
Unchecked	EC50	=	721.0	nM	6.14	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	959.0	nM	6.02	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
BJ	EC50	=	1146.0	nM	5.94	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	1264.0	nM	5.9	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	5192.0	nM	5.29	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	8277.0	nM	5.08	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	15200.0	nM	4.82	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c...	-

Data from ChEMBL 36 via Core Engine