Compound Detail

CHEMBL1432251

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COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1432251
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXUIHBQNPSDKNZ-FOCLMDBBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.3

MW (Da)

3.30

ALogP

HBA

HBD

94.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.35

EC50 1 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.35	5.46	450.0	4
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.07	6.07	852.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.78	5.76	1675.0	2
CHO CHEMBL613853	IC50	5.69	5.69	2030.0	1
Protein RecA CHEMBL1741171	EC50	5.48	5.48	3340.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.21	5.21	6212.0	1
Toll-like receptor 9 CHEMBL5804	IC50	4.93	4.93	11717.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	450.0	nM	6.35	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Sphingosine 1-phosphate receptor 4	IC50	=	852.0	nM	6.07	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Sphingosine 1-phosphate receptor 2	IC50	=	1675.0	nM	5.78	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Sphingosine 1-phosphate receptor 2	IC50	=	1838.0	nM	5.74	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
CHO	IC50	=	2030.0	nM	5.69	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Protein RecA	EC50	=	3340.0	nM	5.48	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	3320.0	nM	5.48	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	3460.0	nM	5.46	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Sphingosine 1-phosphate receptor 1	IC50	=	6212.0	nM	5.21	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Toll-like receptor 9	IC50	=	11717.0	nM	4.93	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Unchecked	IC50	=	27900.0	nM	4.55	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine