Compound Detail

CHEMBL3359522

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359522
Phase	Preclinical
Structure Type	MOL
InChI Key	RWFBHHNEDFDSPE-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.9

MW (Da)

5.49

ALogP

HBA

HBD

84.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 10.6

IC50 2 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 1 CHEMBL4333	EC50	10.6	9.9	0.0	2
Sphingosine 1-phosphate receptor 1 CHEMBL3559675	EC50	10.42	10.42	0.0	1
Sphingosine-1-phosphate receptor 1 CHEMBL3559680	EC50	10.31	10.31	0.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL1914262	EC50	10.3	10.3	0.1	1
Sphingosine 1-phosphate receptor 1 CHEMBL1914263	EC50	10.14	10.14	0.1	1
Sphingosine 1-phosphate receptor 5 CHEMBL2274	EC50	7.33	7.33	47.0	1
Unchecked CHEMBL612545	IC50	6.41	6.41	390.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	EC50	5.07	5.07	8600.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.07	5.07	8500.0	1

Parameter	Value	Units	Species
AUC	4210.0	ng.hr.mL-1	Rattus norvegicus
CL	3.2	mL.min-1.kg-1	Rattus norvegicus
Cmax	1408.03	nM	Rattus norvegicus
F	76.4	%	Rattus norvegicus
T1/2	3.44	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 1	EC50	=	0.025	nM	10.6	Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.038	nM	10.42	Agonist activity at monkey S1P1 receptor assessed as cAMP accumulation by HTRF a...	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 mouse S1P1 receptor assessed as cAMP accumulation by HTRF as...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.072	nM	10.14	Agonist activity at rat S1P1 receptor assessed as cAMP accumulation by HTRF assa...	25516794
Sphingosine 1-phosphate receptor 1	EC50	=	0.63	nM	9.2	Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay	25516794
Sphingosine 1-phosphate receptor 5	EC50	=	47.0	nM	7.33	Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay	25516794
Unchecked	IC50	=	390.0	nM	6.41	Binding affinity to P2Y purinoceptor (unknown origin) by [25S]dATPalphaS competi...	25516794
Sphingosine 1-phosphate receptor 4	EC50	=	8600.0	nM	5.07	Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay	25516794
Cytochrome P450 2C9	IC50	=	8500.0	nM	5.07	Inhibition of CYP2C9 (unknown origin)	25516794

PubMed	DOI	Target Context	# Activities
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 1	10
25516794	10.1021/ml500422m	Rattus norvegicus	9
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	Sphingosine 1-phosphate receptor 2	1
25516794	10.1021/ml500422m	Sphingosine 1-phosphate receptor 3	1
25516794	10.1021/ml500422m	Nucleic Acid	1
25516794	10.1021/ml500422m	Voltage-gated inwardly rectifying potassium channel KCNH2	1
25516794	10.1021/ml500422m	Cytochrome P450 2C9	1
25516794	10.1021/ml500422m	Unchecked	1

Data from ChEMBL 36 via Core Engine