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Compound Detail

CHEMBL713

ENTECAVIR ANHYDROUS
💊 Approved Drug
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💊 Approved Drug
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL713
Name ENTECAVIR ANHYDROUS
Phase Approved
Structure Type MOL
InChI Key QDGZDCVAUDNJFG-FXQIFTODSA-N
Therapeutic ✓ Yes
Active Moiety CHEMBL473882

Known Names

Anhydrous entecavir
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

277.3
MW (Da)
-0.83
ALogP
7
HBA
4
HBD
130.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2005
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Black Box Warning Natural Product Prodrug
USAN Stem -vir
USAN Year 1999

Extended Properties

Molecular Formula C12H15N5O3
MW 277.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.03

Activity Summary

EC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 8.7 7.212 2.0 5
HepG2
CHEMBL395
 EC50 8.43 8.43 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 2.0 nM 8.7 Antiviral activity against HBV in human HepG2.2.15 cells harboring HBV genome as... 37229833
HepG2 EC50 = 3.75 nM 8.43 Antitumor activity against human HepG2 cells assessed as reduction in cell growt... 36858050
Hepatitis B virus EC50 = 21.0 nM 7.68 Antiviral activity against Hepatitis B virus infected in human HePAD38 cells ass... 37839070
Hepatitis B virus EC50 = 230.0 nM 6.64 Antiviral activity against HBV in human HepG2.2.15 cells harboring HBV genome as... 37229833
Hepatitis B virus EC50 = 270.0 nM 6.57 Antiviral activity against wild type HBV infected in human HepG2 cells assessed ... 36709646
Hepatitis B virus EC50 = 340.0 nM 6.47 Antiviral activity against ETV-resistant HBV infected in human HepG2 cells asses... 36709646

Literature References

PubMed DOI Target Context # Activities
37499290 10.1016/j.ejmech.2023.115634 Hepatitis B virus 6
36709646 10.1016/j.ejmech.2023.115141 Hepatitis B virus 6
37229833 10.1016/j.ejmech.2023.115485 Hepatitis B virus 4
37801325 10.1021/acs.jmedchem.3c01145 Unchecked 3
36896968 10.1021/acs.jmedchem.3c00173 Hepatitis B virus 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
36858050 10.1021/acs.jmedchem.2c01406 HepG2 2
37229833 10.1016/j.ejmech.2023.115485 Unchecked 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
38865744 10.1016/j.ejmech.2024.116575 Hepatitis B virus 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 1
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 1
37468498 10.1038/s41467-023-40064-9 D(3) dopamine receptor 1
37468498 10.1038/s41467-023-40064-9 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 1
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine