Compound Detail

CHEMBL3359523

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CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359523
Phase	Preclinical
Structure Type	MOL
InChI Key	RLGFHVZCVPTTLP-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.9

MW (Da)

6.64

ALogP

HBA

HBD

60.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 10.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 1 CHEMBL4333	EC50	10.68	9.945	0.0	2
Sphingosine-1-phosphate receptor 1 CHEMBL3559680	EC50	10.31	10.31	0.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL1914263	EC50	10.3	10.3	0.1	1
Sphingosine 1-phosphate receptor 1 CHEMBL3559675	EC50	10.24	10.24	0.1	1
Sphingosine 1-phosphate receptor 1 CHEMBL1914262	EC50	10.19	10.19	0.1	1
Unchecked CHEMBL612545	EC50	8.05	8.05	8.9	1
Sphingosine 1-phosphate receptor 5 CHEMBL2274	EC50	7.72	7.72	19.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	EC50	7.07	7.07	85.0	1

Parameter	Value	Units	Species
AUC	6160.0	ng.hr.mL-1	Rattus norvegicus
CL	1.543	mL.min-1.kg-1	Rattus norvegicus
Cmax	1211.87	nM	Rattus norvegicus
Cmax	149823.61	nM	Rattus norvegicus
F	56.6	%	Rattus norvegicus
T1/2	5.09	hr	Rattus norvegicus
Tmax	4.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 1	EC50	=	0.021	nM	10.68	Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as...	25516794
Sphingosine-1-phosphate receptor 1	EC50	=	0.049	nM	10.31	Agonist activity at dog S1P1 receptor assessed as cAMP accumulation by HTRF assa...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.05	nM	10.3	Agonist activity at rat S1P1 receptor assessed as cAMP accumulation by HTRF assa...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.058	nM	10.24	Agonist activity at monkey S1P1 receptor assessed as cAMP accumulation by HTRF a...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.064	nM	10.19	Agonist activity at mouse S1P1 receptor assessed as cAMP accumulation by HTRF as...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.62	nM	9.21	Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay	25516794
Unchecked	EC50	=	8.9	nM	8.05	Activation of Inward rectifier potassium channel in human atrial myocytes	25516794
Sphingosine 1-phosphate receptor 5	EC50	=	19.0	nM	7.72	Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay	25516794
Sphingosine 1-phosphate receptor 4	EC50	=	85.0	nM	7.07	Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay	25516794

PubMed	DOI	Target Context	# Activities
25516794	10.1021/ml500422m	Rattus norvegicus	10
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 1	10
25516794	10.1021/ml500422m	Mus musculus	4
25516794	10.1021/ml500422m	No relevant target	2
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 4	2
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 5	2
25516794	10.1021/ml500422m	Sphingosine-1-phosphate receptor 1	2
25516794	10.1021/ml500422m	Nucleic Acid	2
25516794	10.1021/ml500422m	Unchecked	2
25516794	10.1021/ml500422m	Cytochrome P450 2C9	1
25516794	10.1021/ml500422m	Brain	1
25516794	10.1021/ml500422m	Plasma	1
25516794	10.1021/ml500422m	Cytochrome P450 2C19	1
25516794	10.1021/ml500422m	Cytochrome P450 1A2	1
25516794	10.1021/ml500422m	Cytochrome P450 2D6	1
25516794	10.1021/ml500422m	Cytochrome P450 3A4	1
25516794	10.1021/ml500422m	Voltage-gated inwardly rectifying potassium channel KCNH2	1
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 3	1
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 2	1

Data from ChEMBL 36 via Core Engine