Compound Detail

CHEMBL39221

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N[C@H](C(=O)O)c1cc(O)cc(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL39221
Phase	Preclinical
Structure Type	MOL
InChI Key	HOOWCUZPEFNHDT-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

183.2

MW (Da)

0.18

ALogP

HBA

HBD

103.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 5 meas. best 5.18

Ki 3 meas. best 6.05

IC50 1 meas. best 4.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 1 CHEMBL4477	Ki	6.05	6.05	900.0	1
Metabotropic glutamate receptor 5 CHEMBL3227	Ki	5.72	5.72	1900.0	1
Metabotropic glutamate receptor 1 CHEMBL3772	EC50	5.18	5.18	6600.0	1
Metabotropic glutamate receptor 1 CHEMBL3772	Ki	5.18	5.18	6600.0	1
Unchecked CHEMBL612545	EC50	5.18	5.04	6600.0	2
Metabotropic glutamate receptor CHEMBL2111335	EC50	4.96	4.96	10900.0	1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1 CHEMBL4034	EC50	4.19	4.19	65000.0	1
Unchecked CHEMBL612545	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 1	Ki	=	900.0	nM	6.05	Inhibition of binding to rat mGluR1a (metabotropic glutamate receptor) expressed...	12109902
Metabotropic glutamate receptor 5	Ki	=	1900.0	nM	5.72	Agonist potency against cloned metabotropic glutamate receptor 5	10893301
Unchecked	EC50	=	6600.0	nM	5.18	The effective concentration for 50% glutamate response was measured on Group I M...	10425091
Metabotropic glutamate receptor 1	EC50	=	6600.0	nM	5.18	Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotr...	10639281
Metabotropic glutamate receptor 1	Ki	=	6600.0	nM	5.18	Agonist potency against cloned human metabotropic glutamate receptor 1	10893301
Metabotropic glutamate receptor	EC50	=	10900.0	nM	4.96	Compound was tested for ability to stimulate metabotropic glutamate receptor (mG...	-
Unchecked	EC50	=	12589.25	nM	4.9	Compound was evaluated for its activity at group I mGluRs for the generation of ...	-
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1	EC50	=	65000.0	nM	4.19	Agonistic activity against phospholipase C (PLC) was determined in adult rat hip...	10411492
Unchecked	IC50	=	70000.0	nM	4.16	Antagonistic activity against phospholipase D (PLD) was determined in adult rat ...	10411492

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
12109902	10.1021/jm010323l	Metabotropic glutamate receptor 2	2
12109902	10.1021/jm010323l	Metabotropic glutamate receptor 1	2
10411492	10.1021/jm990128v	Unchecked	1
17417631	10.1038/nchembio873	Unchecked	1
15801843	10.1021/jm049092j	Metabotropic glutamate receptor 4	1
12109902	10.1021/jm010323l	Metabotropic glutamate receptor 4	1
10639281	10.1021/jm990353c	Metabotropic glutamate receptor 1	1
10425091	10.1021/jm990182b	Unchecked	1
-	10.1016/0960-894X(95)00013-J	Metabotropic glutamate receptor	1
10229625	10.1021/jm980571q	Metabotropic glutamate receptor 1	1
10411492	10.1021/jm990128v	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 8	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 7	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 5	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 4	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 2	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 1	1
-	10.1016/0960-894X(96)00385-X	Unchecked	1

Data from ChEMBL 36 via Core Engine