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Compound Detail

CHEMBL1241951

LETERMOVIR
💊 Approved Drug
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💊 Approved Drug
COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241951
Name LETERMOVIR
Phase Approved
Structure Type MOL
InChI Key FWYSMLBETOMXAG-QHCPKHFHSA-N
Therapeutic ✓ Yes

Known Names

AIC 246 AIC-246 AIC246 Letermovir MK-8228 Prevymis
4
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
6
Known Names
5
Indications
1
Mechanisms

Molecular Properties

572.6
MW (Da)
5.71
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2017
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral

Flags

First in Class
USAN Stem -vir
USAN Year 2014

Extended Properties

Molecular Formula C29H28F4N4O4
MW 572.56
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.93

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
DNA terminase inhibitor INHIBITOR DNA terminase ✓ ✓

Indications

Cytomegalovirus Infections Infections Virus Diseases Pregnancy Graft vs Host Disease

ATC Classification

J05AX18
letermovir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE

Activity Summary

EC50 26 meas. best 8.89
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 8.89 8.2908 1.3 24
Human herpesvirus 5 strain AD169
CHEMBL613123
 EC50 8.41 8.41 3.9 1
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Cytomegalovirus
CHEMBL613134
 EC50 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 1.3 nM 8.89 Antiviral activity against 0.003 MOI human cytomegalovirus AD169 infected in NHD... 20047911
Human betaherpesvirus 5 EC50 = 1.5 nM 8.82 Antiviral activity against 0.001 MOI human cytomegalovirus AD169 infected in NHD... 20047911
Human betaherpesvirus 5 EC50 = 1.8 nM 8.74 Antiviral activity against human cytomegalovirus isolate 472 infected in NHDF as... 20047911
Human betaherpesvirus 5 EC50 = 2.3 nM 8.64 Antiviral activity against ganciclovir-resistant human cytomegalovirus isolate 1... 20047911
Human betaherpesvirus 5 EC50 = 2.6 nM 8.59 Antiviral activity against human cytomegalovirus isolate E16415S infected in NHD... 20047911
Human betaherpesvirus 5 EC50 = 2.9 nM 8.54 Antiviral activity against 0.03 MOI human cytomegalovirus AD169 infected in NHDF... 20047911
Human betaherpesvirus 5 EC50 = 3.1 nM 8.51 Antiviral activity against human cytomegalovirus isolate Se infected in NHDF ass... 20047911
Human betaherpesvirus 5 EC50 = 3.4 nM 8.47 Antiviral activity against 0.1 MOI human cytomegalovirus AD169 infected in NHDF ... 20047911
Human betaherpesvirus 5 EC50 = 3.4 nM 8.47 Antiviral activity against human cytomegalovirus isolate La infected in NHDF ass... 20047911
Human betaherpesvirus 5 EC50 = 3.5 nM 8.46 Antiviral activity against human cytomegalovirus infected in NHDF after 7 days b... 20047911
Human betaherpesvirus 5 EC50 = 3.5 nM 8.46 Antiviral activity against human cytomegalovirus infected in HEL299 cells after ... 20047911
Human betaherpesvirus 5 EC50 = 3.6 nM 8.44 Antiviral activity against 0.3 MOI human cytomegalovirus AD169 infected in NHDF ... 20047911
Human betaherpesvirus 5 EC50 = 3.8 nM 8.42 Antiviral activity against human cytomegalovirus AD169 infected in NHDF after 7 ... 20047911
Human herpesvirus 5 strain AD169 EC50 = 3.9 nM 8.41 Antiviral activity against ganciclovir-resistant human cytomegalovirus AD169 UL9... 20047911
Human betaherpesvirus 5 EC50 = 4.0 nM 8.4 Antiviral activity against human cytomegalovirus Davis infected in NHDF assessed... 20047911
Unchecked IC50 = 4.0 nM 8.4 Antiviral activity against human Cytomegalovirus UL56 infected in human MRC5 cel... 33479675
Human betaherpesvirus 5 EC50 = 4.2 nM 8.38 Antiviral activity against 1 MOI human cytomegalovirus AD169 infected in NHDF af... 20047911
Human betaherpesvirus 5 EC50 = 4.5 nM 8.35 Antiviral activity against human cytomegalovirus infected in human MRC5 cells af... 20047911
Human betaherpesvirus 5 EC50 = 4.5 nM 8.35 Antiviral activity against HCMV infected in human NHDF cells assessed as reducti... 36155354
Cytomegalovirus EC50 = 4.6 nM 8.34 Antiviral activity against Cytomegalovirus AD-169 infected in HEL cells assessed... 26001344

Literature References

PubMed DOI Target Context # Activities
20047911 10.1128/aac.01596-09 Human betaherpesvirus 5 32
20047911 10.1128/aac.01596-09 Unchecked 5
36155354 10.1016/j.ejmech.2022.114742 Human betaherpesvirus 5 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Peroxisome proliferator-activated receptor gamma 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
37468498 10.1038/s41467-023-40064-9 Glucocorticoid receptor 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
20047911 10.1128/aac.01596-09 ADMET 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2

Data from ChEMBL 36 via Core Engine