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Compound Detail

CHEMBL3298130

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

Basic Information

ChEMBL ID CHEMBL3298130
Phase Preclinical
Structure Type MOL
InChI Key QNCDDPNMFBXGED-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.50
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.44
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 C26H25FN2O4
MW 448.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

EC50 7 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.1 5.9843 80.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 24805780
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 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 N119-sensitive HIV1 harboring Y181C mutant infected i... 24805780
Human immunodeficiency virus 1 EC50 = 2300.0 nM 5.64 Antiviral activity against MDR-resistant HIV1 harboring 41L, 74V, 106A, 215Y mut... 24805780
Human immunodeficiency virus 1 EC50 = 2400.0 nM 5.62 Antiviral activity against efavirenz-resistant HIV1 harboring RT 100I, 103R, 179... 24805780
Human immunodeficiency virus 1 EC50 = 5200.0 nM 5.28 Antiviral activity against saquinavir-resistant HIV1 infected in human MT4 cells... 24805780
Human immunodeficiency virus 1 EC50 = 14000.0 nM 4.85 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