Compound Detail

CHEMBL1346587

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COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1346587
Phase	Preclinical
Structure Type	MOL
InChI Key	PHKZOYOYFRWNDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

449.4

MW (Da)

3.08

ALogP

HBA

HBD

96.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H12F5N3O4S
MW	449.36
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.92

Activity Summary

IC50 9 meas. best 5.93

EC50 4 meas. best 5.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.93	5.93	1178.0	1
Unchecked CHEMBL612545	EC50	5.67	5.4625	2150.0	4
Bcl-2-related protein A1 CHEMBL1293239	IC50	5.36	5.2925	4330.0	4
Tumor necrosis factor CHEMBL1825	IC50	4.99	4.99	10300.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	4.79	4.79	16200.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	4.79	4.79	16400.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.49	4.49	32600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 55	IC50	=	1177.99	nM	5.93	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
Unchecked	EC50	=	2150.0	nM	5.67	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Unchecked	EC50	=	2820.0	nM	5.55	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Unchecked	EC50	=	3897.0	nM	5.41	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Bcl-2-related protein A1	IC50	=	4330.0	nM	5.36	PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito...	-
Bcl-2-related protein A1	IC50	=	4960.0	nM	5.3	PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito...	-
Bcl-2-related protein A1	IC50	=	5390.0	nM	5.27	PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f...	-
Bcl-2-related protein A1	IC50	=	5820.0	nM	5.24	PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein...	-
Unchecked	EC50	=	5958.0	nM	5.22	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Tumor necrosis factor	IC50	=	10300.0	nM	4.99	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	16200.0	nM	4.79	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	16400.0	nM	4.79	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of...	-
C-C chemokine receptor type 6	IC50	=	32600.0	nM	4.49	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-

Data from ChEMBL 36 via Core Engine