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

CHEMBL3298049

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
CCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(I)cc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298049
Phase Preclinical
Structure Type MOL
InChI Key WRQFBNHIVRKDNF-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

522.4
MW (Da)
4.55
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FIN2O3
MW 522.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

EC50 7 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 6.13 200.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against N119-sensitive HIV1 harboring Y181C mutant infected i... 24805780
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against zidovudine-resistant HIV1 harboring RT 67N, 70R, 215F... 24805780
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 24805780
Human immunodeficiency virus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against saquinavir-resistant HIV1 infected in human MT4 cells... 24805780
Human immunodeficiency virus 1 EC50 = 1400.0 nM 5.85 Antiviral activity against efavirenz-resistant HIV1 harboring RT 100I, 103R, 179... 24805780
Human immunodeficiency virus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against MDR-resistant HIV1 harboring 41L, 74V, 106A, 215Y mut... 24805780
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against A17-sensitive HIV1 harboring 103N, 181C mutant infect... 24805780

Literature References

PubMed DOI Target Context # Activities
24805780 10.1021/jm500139a Human immunodeficiency virus 1 7
24805780 10.1021/jm500139a MT4 1

Data from ChEMBL 36 via Core Engine