Compound Detail

CHEMBL562551

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COc1cc(NC(=O)c2ccccn2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL562551
Phase	Preclinical
Structure Type	MOL
InChI Key	ARYUXFNGXHNNDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.7

MW (Da)

3.00

ALogP

HBA

HBD

51.2

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.29

EC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 4 CHEMBL2736	IC50	8.29	8.29	5.1	2
Metabotropic glutamate receptor 4 CHEMBL2787	IC50	7.89	7.89	12.8	2
Metabotropic glutamate receptor 4 CHEMBL2787	EC50	6.96	6.96	110.0	1
Metabotropic glutamate receptor 4 CHEMBL2736	EC50	6.62	6.62	240.0	2
Histone deacetylase 6 CHEMBL1865	IC50	6.39	6.39	406.3	1

Parameter	Value	Units	Species
AUC	705.0	ng.hr.mL-1	Rattus norvegicus
AUC	173.0	ng.hr.mL-1	Rattus norvegicus
CL	150.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
Cmax	6029.69	nM	Rattus norvegicus
Cmax	586.22	nM	Rattus norvegicus
Fu	0.024	-	Rattus norvegicus
Fu	0.022	-	Homo sapiens
T1/2	0.15	hr	Rattus norvegicus
T1/2	1.9	hr	Rattus norvegicus
T1/2	0.08167	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 4	IC50	=	5.1	nM	8.29	Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 re...	26231155
Metabotropic glutamate receptor 4	IC50	=	5.129	nM	8.29	Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 re...	26231155
Metabotropic glutamate receptor 4	IC50	=	12.8	nM	7.89	Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 3...	25330258
Metabotropic glutamate receptor 4	IC50	=	12.88	nM	7.89	Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 3...	25330258
Metabotropic glutamate receptor 4	EC50	=	110.0	nM	6.96	Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on ...	19469556
Metabotropic glutamate receptor 4	EC50	=	240.0	nM	6.62	Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on c...	19469556
Metabotropic glutamate receptor 4	EC50	=	240.0	nM	6.62	Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells as...	21688779
Histone deacetylase 6	IC50	=	406.3	nM	6.39	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-

PubMed	DOI	Target Context	# Activities
19469556	10.1021/jm9005065	Metabotropic glutamate receptor 4	6
19469556	10.1021/jm9005065	Plasma	6
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
19469556	10.1021/jm9005065	Brain	4
25330258	10.1021/jm501245b	Metabotropic glutamate receptor 4	3
-	10.6019/CHEMBL3301361	ADMET	2
23978356	10.1016/j.bmc.2013.07.046	Metabotropic glutamate receptor 5	2
23978356	10.1016/j.bmc.2013.07.046	Metabotropic glutamate receptor 8	2
26231155	10.1016/j.bmcl.2015.07.031	Metabotropic glutamate receptor 4	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
21688779	10.1021/jm200290z	Metabotropic glutamate receptor 4	2
19469556	10.1021/jm9005065	Unchecked	2
19469556	10.1021/jm9005065	Liver microsomes	2
21966889	10.1021/jm200956q	Cytochrome P450 1A2	1
19469556	10.1021/jm9005065	Rattus norvegicus	1
19469556	10.1021/jm9005065	Metabotropic glutamate receptor 2	1
19469556	10.1021/jm9005065	Metabotropic glutamate receptor 3	1
19469556	10.1021/jm9005065	Metabotropic glutamate receptor 5	1
19469556	10.1021/jm9005065	Metabotropic glutamate receptor 7	1

Data from ChEMBL 36 via Core Engine