Compound Detail

CHEMBL1016

CANDESARTAN

🧪 Phase III

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🧪 Phase III

CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1016
Name	CANDESARTAN
Phase	Phase III
Structure Type	MOL
InChI Key	HTQMVQVXFRQIKW-UHFFFAOYSA-N

Known Names

Blopress Candemore Candesartan Candesartan cilexetil related compound g CV-11974 NSC-759858

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

440.5

MW (Da)

4.03

ALogP

HBA

HBD

118.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem	-sartan
USAN Year	1997

Extended Properties

Molecular Formula	C24H20N6O3
MW	440.46
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-1.13

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Type-1 angiotensin II receptor antagonist	ANTAGONIST	Type-1 angiotensin II receptor	✓	✓

Indications

Aortic Valve Stenosis Atrial Fibrillation Cardiomyopathy, Dilated Cardiovascular Diseases Diabetes Mellitus, Type 1 Diabetes Mellitus, Type 2 Essential Hypertension Heart Diseases Heart Failure Heart Failure Hypertension Hypertrophy, Left Ventricular Severe Acute Respiratory Syndrome Severe Acute Respiratory Syndrome Cardiomyopathy, Hypertrophic Cocaine-Related Disorders Cognitive Dysfunction Hepatitis C Migraine Disorders Migraine with Aura

ATC Classification

C09CA06

candesartan

Level 1: CARDIOVASCULAR SYSTEM

Level 2: AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM

Activity Summary

IC50 20 meas. best 9.7

Ki 8 meas. best 9.77

Kd 3 meas. best 8.5

EC50 1 meas. best 4.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.77	9.77	0.2	1
Oryctolagus cuniculus CHEMBL374	IC50	9.7	9.61	0.2	2
Type-1 angiotensin II receptor CHEMBL3948	Ki	9.19	9.19	0.6	1
Type-1 angiotensin II receptor CHEMBL227	IC50	9.16	8.03	0.7	3
Type-1 angiotensin II receptor A CHEMBL329	Kd	8.5	8.25	3.2	2
Type-1 angiotensin II receptor CHEMBL227	Ki	8.46	8.22	3.5	2
Unchecked CHEMBL612545	Kd	8.02	8.02	9.6	1
Type-1 angiotensin II receptor CHEMBL3948	IC50	7.55	7.55	28.0	1
Unchecked CHEMBL612545	IC50	6.96	6.76	110.0	2
Type-1 angiotensin II receptor CHEMBL3374	IC50	6.96	6.96	110.0	3
Adenosine receptor A3 CHEMBL256	Ki	6.16	6.16	689.5	1
Adenosine receptor A3 CHEMBL256	IC50	5.91	5.91	1219.9	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.76	5.76	1754.4	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.52	5.52	3000.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.52	5.52	3039.8	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.51	5.51	3065.2	1
Thromboxane-A synthase CHEMBL1835	IC50	5.51	5.51	3059.4	1
Beta-3 adrenergic receptor CHEMBL246	Ki	5.5	5.5	3200.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.49	5.49	3276.9	1
Alpha-2B adrenergic receptor CHEMBL1942	IC50	5.42	5.42	3843.0	1
Beta-3 adrenergic receptor CHEMBL246	IC50	5.37	5.37	4300.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	5.23	5.23	5947.2	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.05	5.05	9000.0	1
Leukotriene B4 receptor 2 CHEMBL3191	EC50	4.82	4.82	15000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	3513.1	ng.hr.mL-1	Homo sapiens
AUC	3584.4	ng.hr.mL-1	Homo sapiens
AUC	3450.0	ng.hr.mL-1	Homo sapiens
AUC	4125.4	ng.hr.mL-1	Homo sapiens
AUC	3586.7	ng.hr.mL-1	Homo sapiens
AUC	3452.8	ng.hr.mL-1	Homo sapiens
AUC	3632.6	ng.hr.mL-1	Homo sapiens
AUC	3258.9	ng.hr.mL-1	Homo sapiens
AUC	3814.7	ng.hr.mL-1	Homo sapiens
CL	3.0	mL.min-1.g-1	Homo sapiens
CL	3.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	2.5	mL.min-1.kg-1	Homo sapiens
CL	2.5	mL.min-1.kg-1	Homo sapiens
CL	2.667	mL.min-1.kg-1	Homo sapiens
CL	2.167	mL.min-1.kg-1	Homo sapiens
CL	2.333	mL.min-1.kg-1	Homo sapiens
CL	2.5	mL.min-1.kg-1	Homo sapiens
CL	2.5	mL.min-1.kg-1	Homo sapiens
CL	2.333	mL.min-1.kg-1	Homo sapiens
CL	2.5	mL.min-1.kg-1	Homo sapiens
Cmax	548.74	nM	Homo sapiens
Cmax	656.59	nM	Homo sapiens
Cmax	486.31	nM	Homo sapiens
Cmax	651.59	nM	Homo sapiens
Cmax	585.3	nM	Homo sapiens
Cmax	493.57	nM	Homo sapiens
Cmax	522.64	nM	Homo sapiens
Cmax	491.08	nM	Homo sapiens
Cmax	590.52	nM	Homo sapiens
F	40.0	%	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.17	nM	9.77	Displacement of 125I-[Sar1,Leu8] angiotensin-2 from rat type 1 angiotensin-2 rec...	26810314
Oryctolagus cuniculus	IC50	=	0.2	nM	9.7	Concentration required for inhibition of Angiotensin-II induced rabbit aorta str...	8340921
Oryctolagus cuniculus	IC50	=	0.3	nM	9.52	Inhibitory activity against angiotensin II type 1 induced contractions in rabbit...	8576904
Type-1 angiotensin II receptor	Ki	=	0.64	nM	9.19	Inhibitory activity against Angiotensin II receptor, type 1 in rat adrenal membr...	8576904
Type-1 angiotensin II receptor	IC50	=	0.69	nM	9.16	Displacement of [3H]-Angiotensin 2 from human AT1 receptor transfected in CHOK1 ...	26824643
Type-1 angiotensin II receptor A	Kd	=	3.162	nM	8.5	Antagonist activity at AT1 receptor in rat aortic rings	19013821
Type-1 angiotensin II receptor	Ki	=	3.5	nM	8.46	Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Va...	26824643
Unchecked	Kd	=	9.55	nM	8.02	Competitive antagonism of Angiotensin II receptor in endothelium removed isolate...	16039125
Type-1 angiotensin II receptor A	Kd	=	10.0	nM	8.0	Antagonist activity at AT1 receptor in rat aorta	18158200
Type-1 angiotensin II receptor	Ki	=	10.4	nM	7.98	Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 r...	29329002
Type-1 angiotensin II receptor	IC50	=	10.72	nM	7.97	Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Va...	26824643
Type-1 angiotensin II receptor	IC50	=	28.0	nM	7.55	Inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta	8576904
Unchecked	IC50	=	110.0	nM	6.96	Inhibition of specific binding of [125I]angiotensin II (0.2 nM) to angiotensin I...	8978851
Type-1 angiotensin II receptor	IC50	=	110.0	nM	6.96	Binding affinity to angiotensin AT1 receptor	21071232
Type-1 angiotensin II receptor	IC50	=	110.0	nM	6.96	Concentration required to inhibit [125I]AII binding to Angiotensin II receptor f...	-
Type-1 angiotensin II receptor	IC50	=	110.0	nM	6.96	Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adr...	8340921
Type-1 angiotensin II receptor	IC50	=	110.0	nM	6.96	Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angio...	-
Unchecked	IC50	=	276.1	nM	6.56	DRUGMATRIX: Phosphodiesterase PDE4 enzyme inhibition (substrate: [3H]cAMP + cAMP...	-
Adenosine receptor A3	Ki	=	689.5	nM	6.16	DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)	-
Adenosine receptor A3	IC50	=	1219.9	nM	5.91	DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885881	Rattus norvegicus	514
-	10.1101/2024.03.28.586928	ADMET	100
23118328	10.1124/dmd.112.046292	Homo sapiens	45
22194678	10.1371/journal.pcbi.1002310	Hepatotoxicity	14
28666735	10.1016/j.bmcl.2017.06.051	Type-1 angiotensin II receptor	12
15646539	10.1016/s0399-8320(04)95062-2	Unchecked	11
15646539	10.1016/s0399-8320(04)95062-2	NON-PROTEIN TARGET	8
-	10.6019/CHEMBL5058564	Fibroblast	7
8360879	10.1021/jm00068a011	Angiotensin II receptor	7
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Apelin receptor	5

Data from ChEMBL 36 via Core Engine