Compound Detail

CHEMBL1529115

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1529115
Phase	Preclinical
Structure Type	MOL
InChI Key	JVNAUJPDGUYHKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

2.15

ALogP

HBA

HBD

97.4

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.41

EC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.41	5.7533	390.0	3
Protein RecA CHEMBL1741171	EC50	6.0	6.0	1010.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.98	5.705	1040.0	2
Unchecked CHEMBL612545	EC50	5.71	5.66	1965.0	2
Heat shock factor protein 1 CHEMBL5313	EC50	5.2	5.2	6304.0	1
NS3 CHEMBL1293269	IC50	5.04	5.04	9230.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.55	4.55	27900.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.16	4.16	68800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	390.0	nM	6.41	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Protein RecA	EC50	=	1010.0	nM	6.0	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1040.0	nM	5.98	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	1610.0	nM	5.79	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	1965.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	2481.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Sphingosine 1-phosphate receptor 4	IC50	=	3715.0	nM	5.43	PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass...	-
Heat shock factor protein 1	EC50	=	6304.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	8740.0	nM	5.06	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
NS3	IC50	=	9230.0	nM	5.04	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
C-C chemokine receptor type 6	IC50	=	27900.0	nM	4.55	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
Sphingosine 1-phosphate receptor 1	IC50	=	68800.0	nM	4.16	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

Data from ChEMBL 36 via Core Engine