Compound Detail

CHEMBL13878

TEBUFELONE

🧪 Phase II

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🧪 Phase II

C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13878
Name	TEBUFELONE
Phase	Phase II
Structure Type	MOL
InChI Key	ZHXUEUKVDMWSKV-UHFFFAOYSA-N

Known Names

NE 11740 NE-11740 Tebufelona Tebufelone

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

300.4

MW (Da)

4.97

ALogP

HBA

HBD

37.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Year

1990

Extended Properties

Molecular Formula	C20H28O2
MW	300.44
Aromatic Rings	1
Heavy Atoms	22
NP-Likeness	0.11

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.0	7.0	100.0	3
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.6	6.6	250.0	3
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	5.52	5.52	3000.0	2
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.52	5.52	3000.0	1
Unchecked CHEMBL612545	IC50	5.52	5.52	3000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	42.0	mL.min-1.kg-1	Rattus norvegicus
CL	9.9	mL.min-1.kg-1	Homo sapiens
CL	17.0	mL.min-1.kg-1	Macaca
CL	32.0	mL.min-1.kg-1	Canis lupus familiaris
Fu	0.00067	-	-
Fu	8e-06	-	-
Fu	0.0007	-	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	100.0	nM	7.0	Inhibition of Prostaglandin G/H synthase 2 (COX-2).	9544212
Prostaglandin G/H synthase 2	IC50	=	100.0	nM	7.0	Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and...	9544211
Prostaglandin G/H synthase 2	IC50	=	100.0	nM	7.0	Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)	9719605
Prostaglandin G/H synthase 1	IC50	=	250.0	nM	6.6	Inhibition of Prostaglandin G/H synthase 1 (COX-1).	9544212
Prostaglandin G/H synthase 1	IC50	=	250.0	nM	6.6	Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and...	9544211
Prostaglandin G/H synthase 1	IC50	=	250.0	nM	6.6	Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)	9719605
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3000.0	nM	5.52	Inhibition of 1-lipoxygenase (LOX)in RBL cells	9544212
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3000.0	nM	5.52	The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxy...	9544211
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3000.0	nM	5.52	Inhibition of 5-Lipoxygenase (5-LOX)	9719605
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of potato tuber 5LOX by polarographic method	20045317

Literature References

PubMed	DOI	Target Context	# Activities
15920768	10.1002/jps.20373	ADMET	8
12061889	10.1021/jm0200409	ADMET	5
9719605	10.1021/jm9802416	Rattus norvegicus	3
14971904	10.1021/jm030408h	ADMET	2
9544211	10.1021/jm970679q	Mus musculus	1
20045317	10.1016/j.bmcl.2009.12.047	Unchecked	1
9719605	10.1021/jm9802416	Polyunsaturated fatty acid 5-lipoxygenase	1
9719605	10.1021/jm9802416	Prostaglandin G/H synthase 2	1
9719605	10.1021/jm9802416	Prostaglandin G/H synthase 1	1
9544211	10.1021/jm970679q	Polyunsaturated fatty acid 5-lipoxygenase	1
9544211	10.1021/jm970679q	Prostaglandin G/H synthase 2	1
9544211	10.1021/jm970679q	Prostaglandin G/H synthase 1	1
9544211	10.1021/jm970679q	Rattus norvegicus	1
14971904	10.1021/jm030408h	No relevant target	1
9544212	10.1021/jm970680p	Cyclooxygenase	1
9544212	10.1021/jm970680p	Polyunsaturated fatty acid 5-lipoxygenase	1
9544212	10.1021/jm970680p	Prostaglandin G/H synthase 2	1
9544212	10.1021/jm970680p	Prostaglandin G/H synthase 1	1
9544212	10.1021/jm970680p	Mus musculus	1
9544212	10.1021/jm970680p	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine