Compound Detail

CHEMBL1472773

Enter ChEMBL ID:

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

C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1472773
Phase	Preclinical
Structure Type	MOL
InChI Key	MQOKYEROIFEEBH-UHFFFAOYSA-N
Parent Compound	CHEMBL344648
Active Moiety	CHEMBL344648

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

300.4

MW (Da)

3.65

ALogP

HBA

HBD

55.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18BrN3
MW	380.29
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	0.19

Activity Summary

EC50 14 meas. best 7.96

IC50 7 meas. best 5.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.96	5.7733	11.0	6
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.89	5.89	1289.0	1
Streptokinase A CHEMBL1293228	EC50	5.81	5.81	1544.0	1
BJ CHEMBL614358	EC50	5.44	5.2067	3613.0	3
Unchecked CHEMBL612545	IC50	5.43	5.07	3680.0	6
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.27	5.27	5363.0	1
Streptococcus CHEMBL612313	EC50	5.25	5.25	5668.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.87	4.87	13509.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.61	4.61	24500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	11.0	nM	7.96	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ...	-
Unchecked	EC50	=	121.0	nM	6.92	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Streptococcus sp. 'group A'	EC50	=	1289.0	nM	5.89	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	1544.0	nM	5.81	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
BJ	EC50	=	3613.0	nM	5.44	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	3680.0	nM	5.43	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Zinc finger protein mex-5	EC50	=	5363.0	nM	5.27	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Streptococcus	EC50	=	5668.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
BJ	EC50	=	6252.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	7321.0	nM	5.13	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	7890.0	nM	5.1	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	IC50	=	7950.0	nM	5.1	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	8250.0	nM	5.08	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Unchecked	EC50	=	9484.0	nM	5.02	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
BJ	EC50	=	10497.0	nM	4.98	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	11648.0	nM	4.93	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Unchecked	EC50	=	12287.0	nM	4.91	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
RNA-binding protein pos-1	EC50	=	13509.0	nM	4.87	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Unchecked	IC50	=	16440.0	nM	4.78	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	20057.0	nM	4.7	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-

Data from ChEMBL 36 via Core Engine