Compound Detail

CHEMBL1370681

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COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1370681
Phase	Preclinical
Structure Type	MOL
InChI Key	PPATVQDTOMFVOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.3

MW (Da)

2.50

ALogP

HBA

HBD

86.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.87

EC50 3 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
General amino acid permease AGP1 CHEMBL1741178	EC50	6.03	6.03	943.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.87	5.665	1339.0	2
Protein RecA CHEMBL1741171	EC50	5.34	5.34	4560.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.02	5.02	9591.0	1
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	4.97	4.97	10650.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.59	4.59	25510.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.55	4.55	28400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
General amino acid permease AGP1	EC50	=	943.0	nM	6.03	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1339.0	nM	5.87	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Sphingosine 1-phosphate receptor 4	IC50	=	3453.0	nM	5.46	PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass...	-
Protein RecA	EC50	=	4560.0	nM	5.34	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Heat shock factor protein 1	EC50	=	9591.0	nM	5.02	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	10650.0	nM	4.97	PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (C...	-
Signal transducer and activator of transcription 3	IC50	=	25510.0	nM	4.59	PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based h...	-
Sphingosine 1-phosphate receptor 1	IC50	=	28400.0	nM	4.55	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

Data from ChEMBL 36 via Core Engine