Compound Detail

CHEMBL4093489

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CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4093489
Phase	Preclinical
Structure Type	MOL
InChI Key	QDDQIPUKAXBMBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.6

MW (Da)

4.96

ALogP

HBA

HBD

59.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 10.57

Ki 4 meas. best 9.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 1 CHEMBL4333	EC50	10.57	10.0433	0.0	3
Sphingosine 1-phosphate receptor 1 CHEMBL1914263	EC50	10.54	10.54	0.0	1
Sphingosine 1-phosphate receptor 5 CHEMBL2274	EC50	9.48	9.48	0.3	1
Sphingosine 1-phosphate receptor 5 CHEMBL2274	Ki	9.24	9.24	0.6	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	Ki	9.2	9.2	0.6	1
Sphingosine 1-phosphate receptor 1 CHEMBL1914263	Ki	9.11	9.11	0.8	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	Ki	7.54	7.54	28.8	1

Parameter	Value	Units	Species
AUC	302.0	ng.hr.mL-1	Rattus norvegicus
AUC	229.0	ng.hr.mL-1	Rattus norvegicus
AUC	1640.0	ng.hr.mL-1	Macaca fascicularis
AUC	1090.0	ng.hr.mL-1	Macaca fascicularis
CL	5.633	mL.min-1.kg-1	Rattus norvegicus
CL	1.06	mL.min-1.kg-1	Macaca fascicularis
Cmax	17.15	nM	Rattus norvegicus
Cmax	65.2	nM	Macaca fascicularis
Cmax	5.76	nM	Rattus norvegicus
Cmax	21.5	nM	Rattus norvegicus
F	75.9	%	Rattus norvegicus
F	66.5	%	Macaca fascicularis
T1/2	16.0	hr	Rattus norvegicus
T1/2	17.0	hr	Rattus norvegicus
T1/2	30.0	hr	Macaca fascicularis
T1/2	29.0	hr	Macaca fascicularis
T1/2	81.9	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 1	EC50	=	0.027	nM	10.57	Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as in...	29120624
Sphingosine 1-phosphate receptor 1	EC50	=	0.02754	nM	10.56	Modulation of S1PR1 (unknown origin)	36758307
Sphingosine 1-phosphate receptor 1	EC50	=	0.0286	nM	10.54	Agonist activity at rat S1P1 receptor assessed as inhibition of forskolin-stimul...	29120624
Sphingosine 1-phosphate receptor 5	EC50	=	0.33	nM	9.48	Agonist activity at human S1P5 receptor expressed in CHO-K1 cells assessed as in...	29120624
Sphingosine 1-phosphate receptor 5	Ki	=	0.574	nM	9.24	Displacement of [33P]-S1P from human S1P5 receptor expressed in CHO-K1 cells aft...	29120624
Sphingosine 1-phosphate receptor 1	Ki	=	0.626	nM	9.2	Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO-K1 cells aft...	29120624
Sphingosine 1-phosphate receptor 1	Ki	=	0.772	nM	9.11	Displacement of [33P]-S1P from rat S1P1 receptor after 60 mins by scintillation ...	29120624
Sphingosine 1-phosphate receptor 1	EC50	=	1.0	nM	9.0	Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as in...	29120624
Sphingosine 1-phosphate receptor 4	Ki	=	28.8	nM	7.54	Displacement of [33P]-S1P from human S1P4 receptor expressed in CHO-K1 cells aft...	29120624

PubMed	DOI	Target Context	# Activities
29120624	10.1021/acs.jmedchem.7b00785	Rattus norvegicus	11
29120624	10.1021/acs.jmedchem.7b00785	Cynomolgus monkey	11
29120624	10.1021/acs.jmedchem.7b00785	Sphingosine 1-phosphate receptor 1	6
29120624	10.1021/acs.jmedchem.7b00785	Plasma	4
29120624	10.1021/acs.jmedchem.7b00785	Sphingosine 1-phosphate receptor 2	2
29120624	10.1021/acs.jmedchem.7b00785	Sphingosine 1-phosphate receptor 3	2
29120624	10.1021/acs.jmedchem.7b00785	Mus musculus	2
29120624	10.1021/acs.jmedchem.7b00785	Sphingosine 1-phosphate receptor 5	2
29120624	10.1021/acs.jmedchem.7b00785	Unchecked	1
29120624	10.1021/acs.jmedchem.7b00785	Sphingosine 1-phosphate receptor 4	1
30409535	10.1016/j.bmcl.2018.10.042	ADMET	1
36758307	10.1016/j.ejmech.2023.115182	Sphingosine 1-phosphate receptor 1	1

Data from ChEMBL 36 via Core Engine