Compound Detail

CHEMBL4751065

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Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4751065
Phase	Preclinical
Structure Type	MOL
InChI Key	XETSGLSGWGGOTN-JPWNOPPSSA-N
Parent Compound	CHEMBL4802733
Active Moiety	CHEMBL4802733

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

0.78

ALogP

HBA

HBD

120.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.6

Ki 2 meas. best 8.6

EC50 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 3 CHEMBL2888	IC50	8.6	8.405	2.5	2
Metabotropic glutamate receptor 3 CHEMBL2888	Ki	8.6	8.6	2.5	1
Metabotropic glutamate receptor 2 CHEMBL5137	IC50	8.39	8.09	4.1	2
Metabotropic glutamate receptor 2 CHEMBL5137	Ki	8.28	8.28	5.3	1
Unchecked CHEMBL612545	IC50	5.9	5.9	1260.0	1
Metabotropic glutamate receptor 8 CHEMBL3228	EC50	5.75	5.75	1770.0	1
Metabotropic glutamate receptor 6 CHEMBL4573	IC50	5.4	5.4	4010.0	1

Parameter	Value	Units	Species
AUC	1806.81	ng.hr.mL-1	Mus musculus
AUC	5454.93	ng.hr.mL-1	Mus musculus
AUC	16343.24	ng.hr.mL-1	Mus musculus
CL	5.83	mL.min-1.kg-1	Rattus norvegicus
Cmax	4169.0	nM	Mus musculus
Cmax	20616.0	nM	Mus musculus
Cmax	38402.0	nM	Mus musculus
Fu	0.6	-	Rattus norvegicus
Fu	0.6	-	Homo sapiens
T1/2	0.7	hr	Mus musculus
T1/2	0.5	hr	Mus musculus
T1/2	1.07	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Tmax	0.25	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 3	IC50	=	2.5	nM	8.6	Antagonist activity at human recombinant mGlu3 stably expressed in golden hamste...	28002967
Metabotropic glutamate receptor 3	Ki	=	2.5	nM	8.6	Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in...	28002967
Metabotropic glutamate receptor 2	IC50	=	4.1	nM	8.39	Antagonist activity at human recombinant mGlu2 receptor stably expressed in gold...	28002967
Metabotropic glutamate receptor 2	Ki	=	5.3	nM	8.28	Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in...	28002967
Metabotropic glutamate receptor 3	IC50	=	6.2	nM	8.21	Antagonist activity at human recombinant mGlu3 receptor stably expressed in gold...	28002967
Metabotropic glutamate receptor 2	IC50	=	16.2	nM	7.79	Antagonist activity at human recombinant mGlu2 receptor stably expressed in gold...	28002967
Unchecked	IC50	=	1260.0	nM	5.9	Antagonist activity at human recombinant mGlu7 stably expressed in golden hamste...	28002967
Metabotropic glutamate receptor 8	EC50	=	1770.0	nM	5.75	Antagonist activity at human recombinant mGlu8 stably expressed in golden hamste...	28002967
Metabotropic glutamate receptor 6	IC50	=	4010.0	nM	5.4	Antagonist activity at human recombinant mGlu6 stably expressed in golden hamste...	28002967

PubMed	DOI	Target Context	# Activities
28002967	10.1021/acs.jmedchem.6b01119	Unchecked	36
28002967	10.1021/acs.jmedchem.6b01119	ADMET	24
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 2	4
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 3	4
28002967	10.1021/acs.jmedchem.6b01119	Mus musculus	3
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 6	2
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 1	2
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 4	2
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 5	2
28002967	10.1021/acs.jmedchem.6b01119	Metabotropic glutamate receptor 8	2
28002967	10.1021/acs.jmedchem.6b01119	No relevant target	2
28002967	10.1021/acs.jmedchem.6b01119	Cytochrome P450 3A4	1
28002967	10.1021/acs.jmedchem.6b01119	Cytochrome P450 2D6	1
28002967	10.1021/acs.jmedchem.6b01119	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine