Compound Detail

CHEMBL1444859

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CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1444859
Phase	Preclinical
Structure Type	MOL
InChI Key	DYLWYHLPRCPPQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.2

MW (Da)

2.16

ALogP

HBA

HBD

73.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.19

EC50 4 meas. best 5.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.19	6.19	644.0	1
Unchecked CHEMBL612545	EC50	5.79	5.4075	1615.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.64	5.64	2283.0	1
Toll-like receptor 8 CHEMBL5805	IC50	5.54	5.54	2900.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.0	5.0	10000.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.42	4.42	38050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	644.0	nM	6.19	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Unchecked	EC50	=	1615.0	nM	5.79	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Tyrosine-protein kinase JAK2	IC50	=	2283.0	nM	5.64	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
Toll-like receptor 8	IC50	=	2900.0	nM	5.54	Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells asse...	34488023
Unchecked	EC50	=	3727.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	5960.0	nM	5.22	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Unchecked	EC50	=	6490.0	nM	5.19	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
DNA damage-inducible transcript 3 protein	IC50	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Signal transducer and activator of transcription 3	IC50	=	38050.0	nM	4.42	PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based h...	-

PubMed	DOI	Target Context	# Activities
34488023	10.1016/j.ejmech.2021.113809	Toll-like receptor 8	3
34488023	10.1016/j.ejmech.2021.113809	Toll-like receptor 7	1
34488023	10.1016/j.ejmech.2021.113809	Unchecked	1

Data from ChEMBL 36 via Core Engine