Compound Detail

CHEMBL1309232

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COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1309232
Phase	Preclinical
Structure Type	MOL
InChI Key	WYMDXXSMQXLDSI-FOCLMDBBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.3

MW (Da)

3.60

ALogP

HBA

HBD

85.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.25

EC50 3 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.25	5.53	564.0	2
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.84	5.835	1430.0	2
Protein RecA CHEMBL1741171	EC50	5.57	5.57	2710.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.27	5.27	5400.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.15	5.15	7068.0	1
Nucleic Acid CHEMBL345	EC50	4.84	4.84	14500.0	1
HT-1080 CHEMBL614580	EC50	4.73	4.73	18800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 4	IC50	=	564.0	nM	6.25	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Sphingosine 1-phosphate receptor 2	IC50	=	1430.0	nM	5.84	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Sphingosine 1-phosphate receptor 2	IC50	=	1484.0	nM	5.83	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Protein RecA	EC50	=	2710.0	nM	5.57	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
X-box-binding protein 1	IC50	=	5400.0	nM	5.27	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Sphingosine 1-phosphate receptor 1	IC50	=	7068.0	nM	5.15	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Nucleic Acid	EC50	=	14500.0	nM	4.84	PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans...	-
Sphingosine 1-phosphate receptor 4	IC50	=	15430.0	nM	4.81	PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass...	-
HT-1080	EC50	=	18800.0	nM	4.73	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell...	-

Data from ChEMBL 36 via Core Engine