Compound Detail

CHEMBL1369671

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O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1369671
Phase	Preclinical
Structure Type	MOL
InChI Key	TTZCSOWBEWACCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.8

MW (Da)

3.72

ALogP

HBA

HBD

46.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.3

EC50 5 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.3	5.655	500.0	2
HEK293 CHEMBL614818	EC50	5.32	5.32	4781.0	1
HEK293 CHEMBL614818	IC50	5.28	5.155	5275.0	2
Protein RecA CHEMBL1741171	EC50	5.2	5.2	6320.0	1
BJ CHEMBL614358	EC50	5.08	4.96	8355.0	2
X-box-binding protein 1 CHEMBL1741176	IC50	5.05	5.05	8950.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	EC50	4.79	4.79	16221.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	500.0	nM	6.3	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
HEK293	EC50	=	4781.0	nM	5.32	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	5275.0	nM	5.28	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Protein RecA	EC50	=	6320.0	nM	5.2	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
BJ	EC50	=	8355.0	nM	5.08	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
X-box-binding protein 1	IC50	=	8950.0	nM	5.05	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
HEK293	IC50	=	9246.0	nM	5.03	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	9874.0	nM	5.01	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
DNA damage-inducible transcript 3 protein	IC50	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
BJ	EC50	=	14437.0	nM	4.84	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	16221.0	nM	4.79	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine