Compound Detail

CHEMBL1349146

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COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1349146
Phase	Preclinical
Structure Type	MOL
InChI Key	WMGZVGMUNKHUAP-ICSBZGNSSA-N
Parent Compound	CHEMBL1617259
Active Moiety	CHEMBL1617259

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

306.4

MW (Da)

4.26

ALogP

HBA

HBD

26.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20BF4NO2
MW	393.19
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.07

Activity Summary

EC50 15 meas. best 6.24

IC50 10 meas. best 5.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.24	5.785	576.0	8
BJ CHEMBL614358	EC50	6.22	5.6925	601.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.78	5.78	1653.0	1
Jurkat CHEMBL397	IC50	5.5	5.5	3130.0	1
Unchecked CHEMBL612545	IC50	5.49	4.94	3208.0	5
HEK293 CHEMBL614818	IC50	5.28	5.08	5246.5	3
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	5.08	5.08	8290.0	1
HEK293 CHEMBL614818	EC50	5.04	5.04	9150.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	576.0	nM	6.24	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
BJ	EC50	=	601.0	nM	6.22	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	733.0	nM	6.13	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	778.0	nM	6.11	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	894.0	nM	6.05	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	1270.0	nM	5.9	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1653.0	nM	5.78	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
BJ	EC50	=	1873.0	nM	5.73	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	2273.0	nM	5.64	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Jurkat	IC50	=	3130.0	nM	5.5	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Unchecked	IC50	=	3208.0	nM	5.49	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
BJ	EC50	=	3430.0	nM	5.46	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
BJ	EC50	=	4407.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	5021.0	nM	5.3	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
HEK293	IC50	=	5246.5	nM	5.28	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Unchecked	IC50	=	5740.0	nM	5.24	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Unchecked	IC50	=	6710.0	nM	5.17	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
HEK293	IC50	=	8341.0	nM	5.08	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	8290.0	nM	5.08	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	EC50	=	9150.0	nM	5.04	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-

Data from ChEMBL 36 via Core Engine