Compound Detail

CHEMBL1341981

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Cc1ccccc1CS(=O)(=O)c1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1341981
Phase	Preclinical
Structure Type	MOL
InChI Key	YHEGOWAWRJPXJC-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

3.96

ALogP

HBA

HBD

111.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.2

EC50 3 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.2	6.2	632.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.92	5.73	1196.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.78	5.78	1676.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.33	5.33	4630.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.09	5.09	8060.0	1
Unchecked CHEMBL612545	EC50	5.07	4.995	8560.0	2
Protein RecA CHEMBL1741171	EC50	4.94	4.94	11600.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.41	4.41	38920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	632.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1196.0	nM	5.92	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Tyrosine-protein kinase JAK2	IC50	=	1676.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
Sphingosine 1-phosphate receptor 4	IC50	=	2894.0	nM	5.54	PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass...	-
DNA damage-inducible transcript 3 protein	IC50	=	4630.0	nM	5.33	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
X-box-binding protein 1	IC50	=	8060.0	nM	5.09	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	EC50	=	8560.0	nM	5.07	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Protein RecA	EC50	=	11600.0	nM	4.94	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	11930.0	nM	4.92	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Sphingosine 1-phosphate receptor 1	IC50	=	38920.0	nM	4.41	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

Data from ChEMBL 36 via Core Engine