Compound Detail

CHEMBL716

QUETIAPINE

💊 Approved Drug

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💊 Approved Drug

OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL716
Name	QUETIAPINE
Phase	Approved
Structure Type	MOL
InChI Key	URKOMYMAXPYINW-UHFFFAOYSA-N
Therapeutic	✓ Yes

Known Names

Atrolak xl Biquelle xl Brancico xl Ebesque xl Mintreleq xl Norsic NSC-758918 Psyquet xl Quetiapina Quetiapine Quetiapine extended release Seotiapim xl +5 more

Targets

128

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

383.5

MW (Da)

2.86

ALogP

HBA

HBD

48.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
First Approval	1997
Availability	Prescription
Chirality	Achiral

Routes of Administration

Oral

Flags

Black Box Warning Natural Product

USAN Stem	-pine; -tiapine
USAN Year	1996

Extended Properties

Molecular Formula	C21H25N3O2S
MW	383.52
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-0.87

Indications

Psychotic Disorders Psychotic Disorders Anxiety Bipolar Disorder Bipolar Disorder Borderline Personality Disorder Cognitive Dysfunction Delirium Dementia Depressive Disorder Depressive Disorder, Major Depressive Disorder, Treatment-Resistant Mental Disorders Mood Disorders Phobia, Social Schizophrenia Alcoholism Anorexia Nervosa Attention Deficit Disorder with Hyperactivity Depression, Postpartum

ATC Classification

N05AH04

quetiapine

Level 1: NERVOUS SYSTEM

Level 2: PSYCHOLEPTICS

Activity Summary

Ki 98 meas. best 8.35

IC50 29 meas. best 7.61

Kd 1 meas.

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL2094251	Ki	8.35	7.9133	4.5	3
Histamine H1 receptor CHEMBL231	Ki	8.34	7.9657	4.6	7
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.9	7.9	12.6	1
Alpha-1B adrenergic receptor CHEMBL315	Ki	7.87	7.87	13.6	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.7	7.35	20.0	2
Alpha-1B adrenergic receptor CHEMBL315	IC50	7.61	7.61	24.5	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.51	6.9025	31.0	12
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.46	7.46	34.9	1
Histamine H1 receptor CHEMBL4701	IC50	7.4	7.4	40.0	1
Histamine H1 receptor CHEMBL3943	Ki	7.4	7.4	39.8	1
Histamine H1 receptor CHEMBL231	IC50	7.4	7.4	39.6	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	7.34	6.67	45.8	2
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.32	7.32	47.5	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	7.25	6.57	56.0	5
Alpha-2C adrenergic receptor CHEMBL1916	Ki	7.21	7.105	61.1	2
D(2) dopamine receptor CHEMBL217	Ki	7.2	6.6367	63.1	9
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.2	6.6	63.1	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.1	6.57	79.4	7
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.07	6.8467	86.0	3
Adrenergic receptor alpha-2 CHEMBL2095158	Ki	7.06	6.51	87.0	2
Alpha-1A adrenergic receptor CHEMBL319	IC50	7.06	7.06	86.2	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	7.01	7.01	96.6	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.0	7.0	100.0	1
Alpha-2B adrenergic receptor CHEMBL1942	IC50	7.0	7.0	100.3	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	6.93	6.93	117.8	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.9	6.52	125.9	3
D(2) dopamine receptor CHEMBL339	Ki	6.75	6.75	180.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	6.67	6.67	213.5	1
D(1A) dopamine receptor CHEMBL2056	Ki	6.67	6.068	214.6	5
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.66	6.66	220.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2095200	Ki	6.66	6.66	220.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.64	6.365	230.0	2
D(3) dopamine receptor CHEMBL234	Ki	6.6	6.36	251.2	6
D(2) dopamine receptor CHEMBL339	IC50	6.48	6.48	330.0	1
Alpha-2C adrenergic receptor CHEMBL1916	IC50	6.38	6.38	420.8	1
D(1A) dopamine receptor CHEMBL2056	IC50	6.37	6.37	429.3	1
Transporter CHEMBL6184	Ki	6.17	6.17	680.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	6.03	6.03	934.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.02	6.02	963.9	1
Muscarinic acetylcholine receptor CHEMBL2094109	Ki	5.99	5.99	1020.0	1
Unchecked CHEMBL612545	Ki	5.99	5.965	1014.1	2
D(3) dopamine receptor CHEMBL234	IC50	5.93	5.93	1163.2	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.92	5.92	1189.2	1
D(2) dopamine receptor CHEMBL217	IC50	5.88	5.88	1329.9	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.85	5.71	1400.0	5
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	5.85	5.85	1426.4	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.85	5.85	1400.0	1
Unchecked CHEMBL612545	IC50	5.82	5.77	1521.1	2
D(4) dopamine receptor CHEMBL219	Ki	5.8	5.7533	1600.0	3
Muscarinic acetylcholine receptor M4 CHEMBL1821	IC50	5.8	5.8	1578.7	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Fu	0.025	-	Rattus norvegicus
T1/2	6.0	hr	Homo sapiens
T1/2	6.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	Ki	=	4.5	nM	8.35	Binding affinity towards human alpha-1 adrenergic receptor	11170639
Histamine H1 receptor	Ki	=	4.599	nM	8.34	DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)	-
Adrenergic receptor alpha-1	Ki	=	7.0	nM	8.15	Binding affinity to adrenergic alpha1 receptor (unknown origin)	33189775
Histamine H1 receptor	Ki	=	8.7	nM	8.06	Binding affinity to human cloned histamine H1 receptor	18595716
Histamine H1 receptor	Ki	=	10.0	nM	8.0	Binding Assay: Binding assay using 5-HT2A, Dopamine D2, SERT, αA1, 5-HT2C and H1...	-
Histamine H1 receptor	Ki	=	10.0	nM	8.0	Binding affinity to H1 histamine receptor (unknown origin) by PDSP assay	-
Histamine H1 receptor	Ki	=	11.0	nM	7.96	Binding affinity to H1 histamine receptor (unknown origin)	33189775
Adrenergic receptor alpha-1	Ki	=	12.59	nM	7.9	Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cerebral cor...	17880057
Alpha-1B adrenergic receptor	Ki	=	13.6	nM	7.87	DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)	-
Histamine H1 receptor	Ki	=	19.0	nM	7.72	Binding affinity towards human histamine H1 receptor	14998318
Alpha-1A adrenergic receptor	Ki	=	20.0	nM	7.7	Binding Assay: Binding assay using 5-HT2A, Dopamine D2, SERT, αA1, 5-HT2C and H1...	-
Histamine H1 receptor	Ki	=	21.0	nM	7.68	Binding affinity towards human H1 receptor	11170639
Alpha-1B adrenergic receptor	IC50	=	24.5	nM	7.61	DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)	-
5-hydroxytryptamine receptor 2A	Ki	=	31.0	nM	7.51	Displacement of [3H]Ketanserin from 5-HT2A receptor in human brain tissue incuba...	31537425
5-hydroxytryptamine receptor 2A	Ki	=	33.6	nM	7.47	DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: ...	-
Alpha-1A adrenergic receptor	Ki	=	34.9	nM	7.46	DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)	-
Histamine H1 receptor	IC50	=	40.0	nM	7.4	Displacement of [3H]mepyramine from H1R in rat brain	17360666
Histamine H1 receptor	Ki	=	39.81	nM	7.4	Displacement of [3H]pyrilamine from histaminergic H1 receptor guinea pig cerebel...	17880057
Histamine H1 receptor	IC50	=	39.6	nM	7.4	DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)	-
Alpha-2B adrenergic receptor	Ki	=	45.8	nM	7.34	DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885881	Rattus norvegicus	270
-	10.5281/zenodo.13943903	ADMET	89
31158845	10.1038/s41586-019-1291-3	ADMET	59
22194678	10.1371/journal.pcbi.1002310	Hepatotoxicity	14
11462978	10.1021/jm000242+	Mus musculus	11
15646539	10.1016/s0399-8320(04)95062-2	Unchecked	11
15646539	10.1016/s0399-8320(04)95062-2	NON-PROTEIN TARGET	8
37468498	10.1038/s41467-023-40064-9	Alpha-1A adrenergic receptor	6
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M2	5
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M1	5
37468498	10.1038/s41467-023-40064-9	Alpha-2A adrenergic receptor	5
37468498	10.1038/s41467-023-40064-9	D(1A) dopamine receptor	5
34436892	10.1021/acs.jmedchem.1c00497	Rattus norvegicus	5
32105980	10.1016/j.ejmech.2020.112149	Unchecked	4
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 2B	4
19256501	10.1021/jm801441s	No relevant target	4
32105980	10.1016/j.ejmech.2020.112149	Mus musculus	3
11392544	10.1016/s0960-894x(01)00200-1	Mus musculus	3
11392544	10.1016/s0960-894x(01)00200-1	D(2) dopamine receptor	3
37468498	10.1038/s41467-023-40064-9	Thromboxane A2 receptor	3

Data from ChEMBL 36 via Core Engine