Compound Detail

CHEMBL88612

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Cc1cccc(/C=C/c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88612
Phase	Preclinical
Structure Type	MOL
InChI Key	SISOFUCTXZKSOQ-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

195.3

MW (Da)

3.56

ALogP

HBA

HBD

12.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.54

Ki 2 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 5 CHEMBL3227	IC50	6.54	6.0067	290.0	3
Metabotropic glutamate receptor 5 CHEMBL3227	Ki	6.54	6.54	290.0	1
Histone deacetylase 6 CHEMBL1865	IC50	6.46	6.46	344.4	1
Metabotropic glutamate receptor 5 CHEMBL2564	IC50	5.97	5.97	1080.0	1
Luciferin 4-monooxygenase CHEMBL5567	IC50	5.37	4.93	4300.0	4
Metabotropic glutamate receptor 4 CHEMBL2736	Ki	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 5	IC50	=	290.0	nM	6.54	Compound was tested for it's antagonist activity against Ser152 and Thr175 (Meta...	10639281
Metabotropic glutamate receptor 5	Ki	=	290.0	nM	6.54	Agonist potency against cloned metabotropic glutamate receptor 5	10893301
Histone deacetylase 6	IC50	=	344.4	nM	6.46	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Metabotropic glutamate receptor 5	IC50	=	1080.0	nM	5.97	Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane	16678408
Metabotropic glutamate receptor 5	IC50	=	1100.0	nM	5.96	Tested in vitro binding affinity for displacement of [3H]M-MPEP from membrane of...	11814808
Metabotropic glutamate receptor 5	IC50	=	3000.0	nM	5.52	In vitro for inhibitory activity of compound against recombinant Metabotropic gl...	11814808
Luciferin 4-monooxygenase	IC50	=	4300.0	nM	5.37	Inhibition of Photinus pyralis luciferase	18363348
Luciferin 4-monooxygenase	IC50	=	11000.0	nM	4.96	Inhibition of Photinus pyralis luciferase by Easy lite assay	18363348
Luciferin 4-monooxygenase	IC50	=	17000.0	nM	4.77	Inhibition of Photinus pyralis luciferase by PK-Light assay	18363348
Luciferin 4-monooxygenase	IC50	=	24000.0	nM	4.62	Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay	18363348
Metabotropic glutamate receptor 4	Ki	=	26000.0	nM	4.58	Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)	10893301

PubMed	DOI	Target Context	# Activities
18363348	10.1021/jm701302v	Luciferin 4-monooxygenase	5
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
18363348	10.1021/jm701302v	Unchecked	2
11814808	10.1016/s0960-894x(01)00767-3	Metabotropic glutamate receptor 5	2
10639281	10.1021/jm990353c	Metabotropic glutamate receptor 1	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
17417631	10.1038/nchembio873	Unchecked	1
16678408	10.1016/j.bmcl.2006.04.032	Metabotropic glutamate receptor 5	1
10639281	10.1021/jm990353c	Metabotropic glutamate receptor 5	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 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 6	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 3	1
10893301	10.1021/jm000007r	Metabotropic glutamate receptor 2	1

Data from ChEMBL 36 via Core Engine