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Compound Detail

CHEMBL3298048

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C=C(C)COCn1c(C(F)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298048
Phase Preclinical
Structure Type MOL
InChI Key ZKGZNAAXKZWKJV-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.32
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.77
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 C20H25FN2O3
MW 360.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.74

Activity Summary

EC50 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.1 6.1586 8.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 24805780
Human immunodeficiency virus 1 EC50 = 70.0 nM 7.16 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 = 3400.0 nM 5.47 Antiviral activity against MDR-resistant HIV1 harboring 41L, 74V, 106A, 215Y mut... 24805780
Human immunodeficiency virus 1 EC50 = 3800.0 nM 5.42 Antiviral activity against saquinavir-resistant HIV1 infected in human MT4 cells... 24805780
Human immunodeficiency virus 1 EC50 = 4000.0 nM 5.4 Antiviral activity against efavirenz-resistant HIV1 harboring RT 100I, 103R, 179... 24805780
Human immunodeficiency virus 1 EC50 = 7000.0 nM 5.16 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