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Compound Detail

CHEMBL1399

ANASTROZOLE
💊 Approved Drug
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💊 Approved Drug
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1399
Name ANASTROZOLE
Phase Approved
Structure Type MOL
InChI Key YBBLVLTVTVSKRW-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Anastrozol Anastrozole Arimidex ICI D1033 ICI-D1033 Nastrosa NSC-719344 NSC-759855 Rvg-106400 ZD-1033 ZD1033
3
Targets
14
Activities
2
Assay Types
6
PK Parameters
20
Publications
11
Known Names
20
Indications
1
Mechanisms

Molecular Properties

293.4
MW (Da)
2.93
ALogP
5
HBA
0
HBD
78.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1995
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -rozole
USAN Year 1995

Extended Properties

Molecular Formula C17H19N5
MW 293.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.33

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cytochrome P450 19A1 inhibitor INHIBITOR Aromatase ✓ ✓

Indications

Breast Neoplasms Breast Neoplasms Breast Neoplasms Neoplasms Neoplasms Carcinoma, Intraductal, Noninfiltrating Carcinoma, Lobular Gynecomastia Klinefelter Syndrome Ovarian Neoplasms Anovulation Breast Neoplasms, Male Carcinoma Endometriosis Fibrous Dysplasia, Polyostotic Hypertension, Pulmonary Hypogonadism Hypogonadism Hypopituitarism Metabolic Syndrome

ATC Classification

L02BG03
anastrozole
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ENDOCRINE THERAPY

Activity Summary

IC50 13 meas. best 8.82
Ki 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 9.89 9.89 0.1 1
Aromatase
CHEMBL1978
 IC50 8.82 8.08 1.5 11
UDP-glucuronosyltransferase 1A4
CHEMBL3619
 IC50 5.33 5.33 4720.0 1
Liver microsome
CHEMBL2367379
 IC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmin ss 30.4 ng/mL Homo sapiens
Cmin ss 25.7 ng/mL Homo sapiens
F 84.0 % Homo sapiens
T1/2 50.0 hr Homo sapiens
Tmax 2.0 hr Homo sapiens
Tmax 5.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.13 nM 9.89 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase IC50 = 1.5 nM 8.82 Inhibition of aromatase in human JEG3 cells by scintillation spectrometry 20148564
Aromatase IC50 = 1.5 nM 8.82 Inhibition of aromatase (unknown origin) 25992880
Aromatase IC50 = 1.5 nM 8.82 Inhibition of aromatase (unknown origin) 29525337
Aromatase IC50 = 3.6 nM 8.44 Inhibition of aromatase (unknown origin) transfected in human MCF7 cells 26689671
Aromatase IC50 = 8.0 nM 8.1 Inhibition of human aromatase using dibenzylfluorescein substrate preincubated f... 22386564
Aromatase IC50 = 8.0 nM 8.1 Inhibition of aromatase in human breast tumor 35964426
Aromatase IC50 = 10.0 nM 8.0 Inhibition of aromatase in human placental microsomes 18640836
Aromatase IC50 = 12.0 nM 7.92 Inhibition of aromatase 22444875
Aromatase IC50 = 15.14 nM 7.82 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 15.0 nM 7.82 Inhibition of human placental microsome CYP19 20413308
Aromatase IC50 = 600.0 nM 6.22 Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19 16451067
UDP-glucuronosyltransferase 1A4 IC50 = 4720.0 nM 5.33 Drug metabolism assessed as hecogenin-mediated inhibition of human recombinant U... 23371966
Liver microsome IC50 = 15000.0 nM 4.82 Drug metabolism in pooled human liver microsomes assessed as IC50 for hecogenin-... 23371966

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 582
- 10.5281/zenodo.13943903 ADMET 89
31158845 10.1038/s41586-019-1291-3 ADMET 74
23371966 10.1124/dmd.112.048157 ADMET 18
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
25740159 10.1016/j.bmcl.2015.02.013 No relevant target 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
23371966 10.1124/dmd.112.048157 Liver microsome 5
20933305 10.1016/j.ejmech.2010.09.026 Rattus norvegicus 4
- 10.6019/CHEMBL5303304 Fibroblast 4
20014752 10.1021/tx900326k Hepatotoxicity 3
20739104 10.1016/j.ejmech.2010.07.053 Rattus norvegicus 3
23371966 10.1124/dmd.112.048157 UDP-glucuronosyltransferase 1A4 3
37468498 10.1038/s41467-023-40064-9 Histamine H1 receptor 3
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
22386564 10.1016/j.bmc.2012.01.047 Aromatase 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine