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Compound Detail

CHEMBL204656

ELVITEGRAVIR
💊 Approved Drug
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💊 Approved Drug
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204656
Name ELVITEGRAVIR
Phase Approved
Structure Type MOL
InChI Key JUZYLCPPVHEVSV-LJQANCHMSA-N
Therapeutic ✓ Yes

Known Names

Elvitegravir Elvitegravir component of genvoya Elvitegravir component of stribild Elvitegravir component of vitekta GS-9137 JTK-303 Vitekta
8
Targets
83
Activities
3
Assay Types
18
PK Parameters
20
Publications
7
Known Names
5
Indications
1
Mechanisms

Molecular Properties

447.9
MW (Da)
4.28
ALogP
5
HBA
2
HBD
88.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2012
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral
USAN Stem -vir; -vir
USAN Year 2007

Extended Properties

Molecular Formula C23H23ClFNO5
MW 447.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.44

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Human immunodeficiency virus type 1 integrase inhibitor INHIBITOR Human immunodeficiency virus type 1 integrase ✓ ✓

Indications

HIV Infections HIV Infections Virus Diseases Acquired Immunodeficiency Syndrome Insulin Resistance

ATC Classification

J05AJ02
elvitegravir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE

Activity Summary

EC50 49 meas. best 9.68
IC50 32 meas. best 8.89
Kd 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 EC50 9.68 9.34 0.2 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.68 8.3431 0.2 42
MT4
CHEMBL388
 EC50 9.05 7.36 0.9 2
Human immunodeficiency virus
CHEMBL613758
 EC50 9.05 9.025 0.9 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.89 8.215 1.3 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.74 7.8646 1.8 26
Human immunodeficiency virus 2
CHEMBL380
 EC50 8.42 8.42 3.8 1
N6-adenosine-methyltransferase catalytic subunit
CHEMBL4739695
 Kd 8.32 8.32 4.8 2
Molecular identity unknown
CHEMBL612546
 IC50 5.42 5.42 3800.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.04 4.04 91000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5630.0 ng.hr.mL-1 Rattus norvegicus
CL 3.833 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Canis lupus familiaris
CL 7.167 mL.min-1.kg-1 Macaca mulatta
Cmax 2545.27 nM Rattus norvegicus
F 30.0 % Canis lupus familiaris
F 34.0 % Rattus norvegicus
F 26.0 % Rattus norvegicus
F 30.0 % Rattus norvegicus
F 30.0 % Canis lupus familiaris
T1/2 2.9 hr Rattus norvegicus
T1/2 3.6 hr Canis lupus familiaris
T1/2 3.2 hr Macaca mulatta
Tmax 0.5 hr Rattus norvegicus
Tmax 0.5 hr Canis lupus familiaris
Vd 2.74 L.kg-1 Rattus norvegicus
Vd 2.38 L.kg-1 Canis lupus familiaris
Vd 1.99 L.kg-1 Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.21 nM 9.68 Antiviral activity against wild type HIV1 LAI-3B infected in human C8166 cells a... 21862337
Human immunodeficiency virus 1 EC50 = 0.21 nM 9.68 Antiviral activity against HIV1 LAI 3B infected in human C8166 cells assessed as... 21763149
Human immunodeficiency virus type 1 integrase EC50 = 0.21 nM 9.68 Inhibition of HIV-1 integrase strand transfer activity incubated for 10 mins by ... 35202969
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 NL4-3.Luc in human PBMC assessed as infectivity ... 21060108
Human immunodeficiency virus 1 EC50 = 0.37 nM 9.43 Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-... 18665580
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against HIV1 NL4-3.Luc in human MDM assessed as infectivity t... 21060108
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV 1 NL4.3 harboring integrase L74M mutant infected ... 18378713
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV 1 RIN harboring integrase gene infected in MT-4 c... 18378713
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV 1 NL4.3 assessed as inhibition of virus-induced c... 18378713
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against VSV-G protein pseudotyped HIV1 luciferase reporter vi... 21185178
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 21227550
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against HIV1 infected in human MT4 cells assessed as inhibiti... 20630765
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against HIV1 3B assessed as inhibition of viral-induced cytop... 18417342
Human immunodeficiency virus 1 EC50 = 0.83 nM 9.08 Antiviral activity against Human immunodeficiency virus 1 3B infected in human M... 18541726
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 18665580
Human immunodeficiency virus EC50 = 0.9 nM 9.05 Antiviral activity against HIV-1 assessed as inhibition of HIV infection in huma... 34425310
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV 1 NL4.3 integrase S230N mutant infected in human ... 18378713
MT4 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 3b in human MT4 cells 16509568
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against human immunodeficiency virus 1 in cell culture 17367896
Human immunodeficiency virus type 1 integrase EC50 = 1.0 nM 9.0 Inhibition of HIV-1 integrase mutant strand transfer activity incubated for 10 m... 35202969

Literature References

PubMed DOI Target Context # Activities
20479206 10.1128/aac.01720-09 Human immunodeficiency virus 1 63
21115794 10.1128/aac.01209-10 Human immunodeficiency virus 1 56
24025027 10.1021/jm400674a Human immunodeficiency virus 1 23
21060108 10.1128/aac.01064-10 Human immunodeficiency virus 1 20
19651917 10.1128/aac.00397-09 Human immunodeficiency virus 1 12
18378713 10.1128/aac.00911-07 Human immunodeficiency virus 1 12
21185178 10.1016/j.bmcl.2010.11.108 Rattus norvegicus 6
18541726 10.1128/aac.00210-08 Human immunodeficiency virus 4
19053754 10.1021/jm8007085 Human immunodeficiency virus type 1 integrase 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23316884 10.1021/jm301550c Human immunodeficiency virus 1 3
21185178 10.1016/j.bmcl.2010.11.108 Canis familiaris 3
18665580 10.1021/jm8003784 Human immunodeficiency virus type 1 integrase 3
21185178 10.1016/j.bmcl.2010.11.108 Rhesus monkey 3
20630765 10.1016/j.bmc.2010.06.063 Human immunodeficiency virus type 1 integrase 2
19719237 10.1021/jm900460z Human immunodeficiency virus type 1 integrase 2
21227550 10.1016/j.ejmech.2010.12.012 Human immunodeficiency virus type 1 integrase 2
18665580 10.1021/jm8003784 Human immunodeficiency virus 1 2
18541726 10.1128/aac.00210-08 Human immunodeficiency virus type 1 integrase 2
18417342 10.1016/j.bmcl.2008.03.089 Human immunodeficiency virus type 1 integrase 2

Data from ChEMBL 36 via Core Engine