Compound Detail

CHEMBL1095833

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CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1095833
Phase	Preclinical
Structure Type	MOL
InChI Key	LPAUOXUZGSBGDU-GMNMEAIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.0

MW (Da)

4.27

ALogP

HBA

HBD

82.4

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 6 meas. best 8.24

IC50 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 1 CHEMBL4333	EC50	8.24	8.14	5.7	2
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	8.22	8.22	6.0	1
Sphingosine 1-phosphate receptor 5 CHEMBL2274	EC50	7.23	7.23	59.1	1
Sphingosine 1-phosphate receptor 3 CHEMBL3892	EC50	6.98	6.945	105.0	2
Sphingosine 1-phosphate receptor 5 CHEMBL2274	IC50	6.85	6.85	142.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	EC50	5.96	5.96	1108.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.71	5.71	1956.0	1
Sphingosine 1-phosphate receptor 3 CHEMBL3892	IC50	5.68	5.68	2068.0	1

Parameter	Value	Units	Species
CL	4.0	mL.min-1.g-1	Homo sapiens
CL	3.7	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	1.0	uL.min-1.(10^6cells)-1	Canis lupus familiaris
CL	25.0	mL.min-1.kg-1	Rattus norvegicus
CL	1.3	mL.min-1.kg-1	Canis lupus familiaris
CL	7.0	mL.min-1.g-1	Canis lupus familiaris
CL	56.0	mL.min-1.g-1	Rattus norvegicus
Cmax	887.24	nM	Rattus norvegicus
Cmax	2950.24	nM	Canis lupus familiaris
F	35.0	%	Rattus norvegicus
F	69.0	%	Canis lupus familiaris
T1/2	1.3	hr	Rattus norvegicus
T1/2	22.0	hr	Homo sapiens
T1/2	10.0	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 1	EC50	=	5.7	nM	8.24	Agonist activity at human recombinant S1P1 receptor expressed in HEK cells by GT...	20446681
Sphingosine 1-phosphate receptor 1	IC50	=	6.0	nM	8.22	Displacement of [33P]S1P from human recombinant S1P1 receptor expressed in HEK c...	20446681
Sphingosine 1-phosphate receptor 1	EC50	=	9.1	nM	8.04	Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GT...	20446681
Sphingosine 1-phosphate receptor 5	EC50	=	59.1	nM	7.23	Agonist activity at human recombinant S1P5 receptor expressed in CHO cells by GT...	20446681
Sphingosine 1-phosphate receptor 3	EC50	=	105.0	nM	6.98	Agonist activity at human recombinant S1P3 receptor expressed in HEK cells by GT...	20446681
Sphingosine 1-phosphate receptor 3	EC50	=	123.0	nM	6.91	Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GT...	20446681
Sphingosine 1-phosphate receptor 5	IC50	=	142.0	nM	6.85	Displacement of [33P]S1P from human recombinant S1P5 receptor expressed in CHO c...	20446681
Sphingosine 1-phosphate receptor 4	EC50	=	1108.0	nM	5.96	Agonist activity at human recombinant S1P4 receptor expressed in CHO cells by GT...	20446681
Sphingosine 1-phosphate receptor 4	IC50	=	1956.0	nM	5.71	Displacement of [33P]S1P from human recombinant S1P4 receptor expressed in CHO c...	20446681
Sphingosine 1-phosphate receptor 3	IC50	=	2068.0	nM	5.68	Displacement of [33P]S1P from human recombinant S1P3 receptor expressed in HEK c...	20446681

PubMed	DOI	Target Context	# Activities
20446681	10.1021/jm100181s	Rattus norvegicus	8
20446681	10.1021/jm100181s	Canis familiaris	6
20446681	10.1021/jm100181s	Sphingosine 1-phosphate receptor 1	3
20446681	10.1021/jm100181s	Sphingosine 1-phosphate receptor 3	3
20446681	10.1021/jm100181s	Sphingosine 1-phosphate receptor 4	3
20446681	10.1021/jm100181s	Sphingosine 1-phosphate receptor 5	3
20446681	10.1021/jm100181s	Liver microsomes	2
20446681	10.1021/jm100181s	ADMET	2
20446681	10.1021/jm100181s	Sphingosine 1-phosphate receptor 2	2
20446681	10.1021/jm100181s	Hepatocyte	1
20446681	10.1021/jm100181s	Homo sapiens	1

Data from ChEMBL 36 via Core Engine