Compound Detail

CHEMBL1385701

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Cl.c1ccc(CN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1385701
Phase	Preclinical
Structure Type	MOL
InChI Key	URASQJJESLYAKM-UHFFFAOYSA-N
Parent Compound	CHEMBL1619093
Active Moiety	CHEMBL1619093

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

4.16

ALogP

HBA

HBD

57.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.1

EC50 3 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.98	5.1633	1050.0	3
Unchecked CHEMBL612545	IC50	5.1	4.642	7958.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1050.0	nM	5.98	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi...	-
Unchecked	IC50	=	7958.0	nM	5.1	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	EC50	=	15260.0	nM	4.82	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	17240.0	nM	4.76	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	18130.0	nM	4.74	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	EC50	=	20570.0	nM	4.69	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	38020.0	nM	4.42	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	64600.0	nM	4.19	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-

Data from ChEMBL 36 via Core Engine