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Compound Detail

CHEMBL4594438

LENACAPAVIR
💊 Approved Drug
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💊 Approved Drug
CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4594438
Name LENACAPAVIR
Phase Approved
Structure Type MOL
InChI Key BRYXUCLEHAUSDY-WEWMWRJBSA-N
Therapeutic ✓ Yes

Known Names

GS-6207 GS-714207 GS-CA-2 GS-CA1 GS-CA2 GS-HIV GS6207 Lenacapavir
3
Targets
8
Activities
3
Assay Types
1
PK Parameters
9
Publications
8
Known Names
3
Indications
1
Mechanisms

Molecular Properties

968.3
MW (Da)
7.66
ALogP
10
HBA
2
HBD
157.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2022
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral

Flags

First in Class
USAN Stem -vir
USAN Year 2021

Extended Properties

Molecular Formula C39H32ClF10N7O5S2
MW 968.30
Aromatic Rings 5
Heavy Atoms 64
NP-Likeness -0.78

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Structural capsid protein inhibitor INHIBITOR Structural capsid protein ✓ ✓

Indications

Virus Diseases HIV Infections HIV Infections

ATC Classification

J05AX31
lenacapavir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE

Activity Summary

EC50 4 meas. best 10.3
IC50 3 meas. best 10.3
Kd 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Structural capsid protein
CHEMBL2366504
 EC50 10.3 10.3 0.1 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 10.3 10.02 0.1 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.0 9.9867 0.1 3
Human immunodeficiency virus type 1 Gag protein
CHEMBL3556
 Kd 8.96 8.96 1.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 202.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Structural capsid protein EC50 = 0.05 nM 10.3 Inhibition of HIV-1 NL4-3 monomeric capsid protein 39137454
Human immunodeficiency virus 1 IC50 = 0.05 nM 10.3 Antiviral activity against HIV-1 infected in human PBMC 37393791
Human immunodeficiency virus 1 IC50 = 0.055 nM 10.26 Antiviral activity against VSV-G pseudotyped HIV-1 infected in HEK293T cells ass... 37393791
Human immunodeficiency virus 1 EC50 = 0.1 nM 10.0 Antiviral activity against HIV 1 infected in mouse MT4 cells 33751981
Human immunodeficiency virus 1 EC50 = 0.105 nM 9.98 Antiviral activity against HIV-1 infected in MT4 cells 37484571
Human immunodeficiency virus 1 EC50 = 0.105 nM 9.98 Antiviral activity against HIV-1 infected in human MT4 cells 38054267
Human immunodeficiency virus 1 IC50 = 0.314 nM 9.5 Antiviral activity HIV-1 infected in HEK293T cells assessed as inhibition of lat... 37393791
Human immunodeficiency virus type 1 Gag protein Kd = 1.1 nM 8.96 Binding affinity to HIV1 Gag assessed as dissociation constant 37393791

Literature References

PubMed DOI Target Context # Activities
37393791 10.1016/j.ejmech.2023.115586 Human immunodeficiency virus 1 3
33751981 10.1016/j.ejmech.2021.113380 Human immunodeficiency virus 1 2
33751981 10.1016/j.ejmech.2021.113380 MT4 1
37484571 10.1039/d3md00134b Human immunodeficiency virus 1 1
38054267 10.1021/acs.jmedchem.3c01647 Human immunodeficiency virus 1 1
39137454 10.1016/j.ejmech.2024.116759 Structural capsid protein 1
37393791 10.1016/j.ejmech.2023.115586 HEK-293T 1
37393791 10.1016/j.ejmech.2023.115586 Human immunodeficiency virus type 1 Gag protein 1
37393791 10.1016/j.ejmech.2023.115586 ADMET 1

Data from ChEMBL 36 via Core Engine