Compound Detail

CHEMBL1583292

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Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1583292
Phase	Preclinical
Structure Type	MOL
InChI Key	UVTGFBZARMYBIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

369.2

MW (Da)

3.34

ALogP

HBA

HBD

73.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H13BrN4O2S
MW	369.24
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-1.08

Activity Summary

EC50 12 meas. best 6.97

IC50 3 meas. best 4.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptokinase A CHEMBL1293228	EC50	6.97	6.97	108.0	1
Streptococcus CHEMBL612313	EC50	6.78	6.78	167.0	1
Unchecked CHEMBL612545	EC50	5.74	5.435	1820.0	4
BJ CHEMBL614358	EC50	5.74	5.3067	1814.0	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.51	5.51	3102.0	1
Protein RecA CHEMBL1741171	EC50	4.64	4.64	22700.0	1
Unchecked CHEMBL612545	IC50	4.48	4.4167	33090.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptokinase A	EC50	=	108.0	nM	6.97	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	167.0	nM	6.78	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
BJ	EC50	=	1814.0	nM	5.74	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	1820.0	nM	5.74	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
ATP-dependent molecular chaperone HSP82	EC50	=	3102.0	nM	5.51	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	3176.0	nM	5.5	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	EC50	=	4280.0	nM	5.37	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
BJ	EC50	=	5102.0	nM	5.29	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	7455.0	nM	5.13	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	12816.0	nM	4.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Protein RecA	EC50	=	22700.0	nM	4.64	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	33090.0	nM	4.48	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	36630.0	nM	4.44	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	47256.0	nM	4.33	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

Data from ChEMBL 36 via Core Engine