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Compound Detail

CHEMBL3298051

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

Basic Information

ChEMBL ID CHEMBL3298051
Phase Preclinical
Structure Type MOL
InChI Key GWIPJMRFEUZGDD-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.29
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN2O4
MW 450.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.65

Activity Summary

EC50 11 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.22 7.2445 6.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 24805780
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against zidovudine-resistant HIV1 harboring RT 67N, 70R, 215F... 24805780
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against TMC120-resistant HIV1 harboring RT 100I, 138G mutant ... 24805780
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against MDR-resistant HIV1 harboring 41L, 74V, 106A, 215Y mut... 24805780
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against saquinavir-resistant HIV1 infected in human MT4 cells... 24805780
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against N119-sensitive HIV1 harboring Y181C mutant infected i... 24805780
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against MC1220-resistant HIV1 harboring RT 100I, 179D, 181C m... 24805780
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against efavirenz-resistant HIV1 harboring RT 100I, 103R, 179... 24805780
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against A17-sensitive HIV1 harboring 103N, 181C mutant infect... 24805780
Human immunodeficiency virus 1 EC50 = 900.0 nM 6.05 Antiviral activity against TMC125-resistant HIV1 harboring RT 109M, 138K, 190E m... 24805780
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against 6-[(3,5-Dimethylphenyl)fluoromethyl]-5-ethyl-1-{[[4-(... 24805780

Literature References

PubMed DOI Target Context # Activities
24805780 10.1021/jm500139a Human immunodeficiency virus 1 28
24805780 10.1021/jm500139a MT4 2

Data from ChEMBL 36 via Core Engine