Compound Detail

CHEMBL1987472

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CCOc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1987472
Phase	Preclinical
Structure Type	MOL
InChI Key	VGFJTRDWABYUMY-GIDUJCDVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.2

MW (Da)

2.04

ALogP

HBA

HBD

99.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H13BrN4O3
MW	353.18
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-1.68

Activity Summary

EC50 10 meas. best 5.83

IC50 6 meas. best 5.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.83	5.322	1470.0	5
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.73	5.73	1854.0	1
Unchecked CHEMBL612545	IC50	5.47	4.8575	3400.0	4
Intestinal-type alkaline phosphatase CHEMBL5573	EC50	5.17	5.17	6690.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	EC50	4.95	4.95	11200.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.94	4.94	11500.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	4.13	4.13	73800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1476.0	nM	5.83	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	1470.0	nM	5.83	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1854.0	nM	5.73	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	3400.0	nM	5.47	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	IC50	=	3830.0	nM	5.42	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Intestinal-type alkaline phosphatase	EC50	=	6690.0	nM	5.17	PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s...	-
Unchecked	EC50	=	7332.0	nM	5.13	PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ...	-
Unchecked	EC50	=	10261.0	nM	4.99	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Alkaline phosphatase, germ cell type	EC50	=	11200.0	nM	4.95	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti...	-
Alkaline phosphatase, tissue-nonspecific isozyme	EC50	=	11500.0	nM	4.94	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti...	-
Unchecked	EC50	=	14948.0	nM	4.83	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	IC50	=	43670.0	nM	4.36	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	65359.0	nM	4.18	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Intestinal-type alkaline phosphatase	IC50	=	73800.0	nM	4.13	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti...	-

Data from ChEMBL 36 via Core Engine