Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL517231

ISLATRAVIR
🧪 Phase III
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase III
C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517231
Name ISLATRAVIR
Phase Phase III
Structure Type MOL
InChI Key IKKXOSBHLYMWAE-QRPMWFLTSA-N

Known Names

Islatravir Islatravir anhydrous Mk-8591
1
Targets
7
Activities
2
Assay Types
9
PK Parameters
14
Publications
3
Known Names
2
Indications
2
Mechanisms

Molecular Properties

293.3
MW (Da)
-0.81
ALogP
8
HBA
3
HBD
119.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -vir
USAN Year 2018

Extended Properties

Molecular Formula C12H12FN5O3
MW 293.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.58

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Reverse transcriptase inhibitor INHIBITOR Reverse transcriptase ✓ ✓
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase ✓ ✓

Indications

HIV Infections HIV Infections

Activity Summary

EC50 5 meas. best 9.4
IC50 2 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.68 9.6 0.2 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.4 8.6 0.4 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 228.74 ng.hr.mL-1 Rattus norvegicus
AUC 1466.3 ng.hr.mL-1 Rattus norvegicus
CL 72.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 8.1 hr Homo sapiens
T1/2 6.7 hr Homo sapiens
T1/2 17.2 hr Homo sapiens
T1/2 0.7 hr Rattus norvegicus
Tmax 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.21 nM 9.68 Antiviral activity against HIV1 infected in human PBMC incubated for 24 hrs in p... 30265808
Human immunodeficiency virus 1 IC50 = 0.3 nM 9.52 Antiviral activity against HIV-1 3B infected in human MT4 cells incubated for 5 ... 32031378
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against R5-HIV1Ba-L assessed as inhibition of p24 Gag protein... 17548498
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against X4-HIV1 NL4-3 assessed as inhibition of p24 Gag prote... 17548498
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against R5-HIV1MDR/MM assessed as inhibition of p24 Gag prote... 17548498
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against R5-HIV1MDR/C assessed as inhibition of p24 Gag protei... 17548498
Human immunodeficiency virus 1 EC50 = 21.0 nM 7.68 Antiviral activity against R5-HIV1MDR/G assessed as inhibition of p24 Gag protei... 17548498

Literature References

PubMed DOI Target Context # Activities
17548498 10.1128/aac.00277-07 CCRF-CEM 11
17548498 10.1128/aac.00277-07 Human immunodeficiency virus 1 10
19546363 10.1128/aac.00270-09 Mus musculus 9
19546363 10.1128/aac.00270-09 Human immunodeficiency virus 1 8
30265808 10.1021/acs.jmedchem.8b00141 Rattus norvegicus 5
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
17548498 10.1128/aac.00277-07 MT4 1
17548498 10.1128/aac.00277-07 ADMET 1
19546363 10.1128/aac.00270-09 Blood 1
30265808 10.1021/acs.jmedchem.8b00141 Human immunodeficiency virus 1 1
30265808 10.1021/acs.jmedchem.8b00141 MT4 1
32031378 10.1021/acs.jmedchem.9b01617 Human immunodeficiency virus 1 1
32031378 10.1021/acs.jmedchem.9b01617 MT4 1
32031378 10.1021/acs.jmedchem.9b01617 Unchecked 1

Data from ChEMBL 36 via Core Engine