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Compound Detail

CHEMBL496454

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O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496454
Phase Preclinical
Structure Type MOL
InChI Key CXPBQZMFIYKTNA-UUYOSTAYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
3.50
ALogP
6
HBA
2
HBD
99.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21FN2O5
MW 436.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

IC50 4 meas. best 7.55
EC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.55 6.3833 28.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.77 5.81 170.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 28.0 nM 7.55 Inhibition of recombinant HIV1 integrase strand transfer activity by high throug... 18646746
Human immunodeficiency virus 1 EC50 = 170.0 nM 6.77 Antiviral activity against HIV1-infected in human H9/HTLV 3B cells after 4 days 18646746
Human immunodeficiency virus type 1 integrase IC50 = 180.0 nM 6.75 Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based a... 18646746
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5100.0 nM 5.29 Inhibition of HIV1 RNase H function of recombinant reverse transcriptase using a... 24684270
Human immunodeficiency virus 1 EC50 = 14100.0 nM 4.85 Antiviral activity against HIV1 3B infected in human HeLa cells expressing CD4-L... 24684270
Human immunodeficiency virus type 1 integrase IC50 = 14000.0 nM 4.85 Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based... 18646746

Literature References

PubMed DOI Target Context # Activities
18646746 10.1021/jm8001422 Human immunodeficiency virus type 1 integrase 5
24684270 10.1021/jm5001503 Human immunodeficiency virus type 1 reverse transcriptase 3
18646746 10.1021/jm8001422 Unchecked 1
18646746 10.1021/jm8001422 U-937 1
18646746 10.1021/jm8001422 Human immunodeficiency virus 1 1
24684270 10.1021/jm5001503 Human immunodeficiency virus 1 1
24684270 10.1021/jm5001503 HeLa 1
24684270 10.1021/jm5001503 Unchecked 1

Data from ChEMBL 36 via Core Engine