Compound Detail

CHEMBL201960

PYROVALERONE

💊 Approved Drug

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💊 Approved Drug

CCCC(C(=O)c1ccc(C)cc1)N1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201960
Name	PYROVALERONE
Phase	Approved
Structure Type	MOL
InChI Key	SWUVZKWCOBGPTH-UHFFFAOYSA-N

Known Names

J8.659B Pirovalerona Pyrovalerone

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

245.4

MW (Da)

3.44

ALogP

HBA

HBD

20.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Withdrawn
Chirality	Racemic

Flags

Withdrawn

USAN Year

1964

Extended Properties

Molecular Formula	C16H23NO
MW	245.37
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	-0.78

Activity Summary

IC50 4 meas. best 7.55

Ki 4 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.1	7.885	8.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.55	7.55	28.3	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.5	7.39	32.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.71	6.71	195.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.56	5.56	2780.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.42	5.42	3770.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	8.0	nM	8.1	Displacement of [3H]WIN-35428 from human dopamine transporter expressed in mouse...	19442525
Sodium-dependent dopamine transporter	Ki	=	21.4	nM	7.67	Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	IC50	=	28.3	nM	7.55	Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell...	16480278
Sodium-dependent dopamine transporter	IC50	=	32.0	nM	7.5	Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mou...	19442525
Sodium-dependent dopamine transporter	IC50	=	52.0	nM	7.28	Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	Ki	=	195.0	nM	6.71	Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells	16480278
Sodium-dependent serotonin transporter	IC50	=	2780.0	nM	5.56	Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells	16480278
Sodium-dependent serotonin transporter	Ki	=	3770.0	nM	5.42	Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells	16480278

Literature References

PubMed	DOI	Target Context	# Activities
19442525	10.1016/j.bmc.2009.04.057	Sodium-dependent dopamine transporter	3
16480278	10.1021/jm050797a	Sodium-dependent dopamine transporter	2
16480278	10.1021/jm050797a	Sodium-dependent serotonin transporter	2
16480278	10.1021/jm050797a	Sodium-dependent noradrenaline transporter	2

Data from ChEMBL 36 via Core Engine