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Compound Detail

CHEMBL518520

RALTEGRAVIR POTASSIUM
💊 Approved Drug
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💊 Approved Drug
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518520
Name RALTEGRAVIR POTASSIUM
Phase Approved
Structure Type MOL
InChI Key IFUKBHBISRAZTF-UHFFFAOYSA-M
Therapeutic ✓ Yes
Parent Compound CHEMBL254316
Active Moiety CHEMBL254316

Known Names

Isentress Isentress hd L-000900612 POTASSIUM SALT L000900612 POTASSIUM SALT MK-0518 MK-0518 POTASSIUM MK0518 POTASSIUM Raltegravir monopotassium salt Raltegravir potassium Raltegravir potassium component of dutrebis Raltegravir potassium salt
4
Targets
19
Activities
2
Assay Types
11
PK Parameters
17
Publications
11
Known Names
3
Indications
1
Mechanisms

Molecular Properties

444.4
MW (Da)
0.91
ALogP
9
HBA
3
HBD
152.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2007
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

First in Class
USAN Stem -vir; -vir
USAN Year 2007

Extended Properties

Molecular Formula C20H20FKN6O5
MW 482.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.08

Mechanism of Action

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

Indications

Autoimmune Diseases HIV Infections HIV Infections

Activity Summary

EC50 13 meas. best 9.59
IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.59 8.565 0.3 12
Human immunodeficiency virus
CHEMBL613758
 IC50 8.7 8.425 2.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.48 7.73 3.3 3
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.1 8.1 8.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 577.75 ng.hr.mL-1 Rattus norvegicus
AUC 4888.62 ng.hr.mL-1 Canis lupus familiaris
AUC 19998.9 ng.hr.mL-1 Macaca mulatta
Cmax 1600.0 nM Rattus norvegicus
Cmax 4600.0 nM Canis lupus familiaris
Cmax 24000.0 nM Canis lupus familiaris
F 45.0 % Rattus norvegicus
F 69.0 % Canis lupus familiaris
F - % Macaca mulatta
T1/2 7.5 hr Rattus norvegicus
T1/2 13.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.26 nM 9.59 Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase... 21115794
Human immunodeficiency virus 1 EC50 = 0.26 nM 9.59 Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase... 21115794
Human immunodeficiency virus 1 EC50 = 0.26 nM 9.59 Antiviral activity against Human immunodeficiency virus 1 3B infected in human M... 21115794
Human immunodeficiency virus 1 EC50 = 1.3 nM 8.89 Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase... 21115794
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against Human immunodeficiency virus 1 Bal infected in human ... 21115794
Human immunodeficiency virus IC50 = 2.0 nM 8.7 Antiviral activity against pseudo Human immunodeficiency virus infected in HEK29... 23845180
Human immunodeficiency virus type 1 integrase IC50 = 3.3 nM 8.48 Inhibition of strand transfer activity of Human immunodeficiency virus 1 Integra... 21115794
Human immunodeficiency virus 1 EC50 = 5.6 nM 8.25 Antiviral activity against Human immunodeficiency virus 1 Bal infected in human ... 21115794
Human immunodeficiency virus 1 EC50 = 6.4 nM 8.19 Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase... 21115794
Human immunodeficiency virus 1 EC50 = 6.4 nM 8.19 Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase... 21115794
Human immunodeficiency virus 1 EC50 = 7.1 nM 8.15 Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... 20727748
Human immunodeficiency virus IC50 = 7.1 nM 8.15 Antiviral activity against pseudo Human immunodeficiency virus infected in HEK29... 23845180
Human immunodeficiency virus 1 EC50 = 7.7 nM 8.11 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 28951095
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Antiviral activity against HIV1 harboring VSV glycoprotein-G co-transfected with... 22369862
Human immunodeficiency virus 1 EC50 = 9.4 nM 8.03 Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... 20727748
Human immunodeficiency virus type 1 integrase IC50 = 15.0 nM 7.82 Inhibition of HIV1 recombinant integrase strand transfer activity treated after ... 19523819
Human immunodeficiency virus 2 EC50 = 16.0 nM 7.8 Antiviral activity against HIV2 ROD 3B infected in human MT4 cells assessed as i... 28951095
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase... 21115794
Human immunodeficiency virus type 1 integrase IC50 = 130.0 nM 6.89 Inhibition of HIV1 integrase 3'-strand transfer 20727748

Literature References

PubMed DOI Target Context # Activities
21115794 10.1128/aac.01209-10 Human immunodeficiency virus 1 66
18763751 10.1021/jm800245z Canis familiaris 7
18763751 10.1021/jm800245z Rattus norvegicus 4
23845180 10.1021/jm400645w Human immunodeficiency virus 4
18763751 10.1021/jm800245z Rhesus monkey 3
28951095 10.1016/j.bmc.2017.09.006 Unchecked 2
22369862 10.1016/j.ejmech.2012.02.015 Human immunodeficiency virus 1 2
20727748 10.1016/j.bmcl.2010.07.079 Human immunodeficiency virus 1 2
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus 1 2
21115794 10.1128/aac.01209-10 Human immunodeficiency virus type 1 integrase 1
20727748 10.1016/j.bmcl.2010.07.079 Human immunodeficiency virus type 1 integrase 1
22608761 10.1016/j.ejmech.2012.04.020 Human immunodeficiency virus 1
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus type 1 integrase 1
28951095 10.1016/j.bmc.2017.09.006 Human immunodeficiency virus 1 1
28951095 10.1016/j.bmc.2017.09.006 Human immunodeficiency virus 2 1
28951095 10.1016/j.bmc.2017.09.006 MT4 1
18763751 10.1021/jm800245z Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine