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Compound Detail

CHEMBL497501

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O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497501
Phase Preclinical
Structure Type MOL
InChI Key DOZOEVMWLCTNJB-OJRZISNZSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
2.61
ALogP
8
HBA
4
HBD
171.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16FNO9
MW 481.39
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 7.92
EC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.92 7.285 12.0 6
Unchecked
CHEMBL612545
 IC50 6.08 6.08 840.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.64 5.505 2270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 12.0 nM 7.92 Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity... 25961960
Human immunodeficiency virus type 1 integrase IC50 = 16.0 nM 7.8 Inhibition of recombinant HIV1 integrase strand transfer activity by high throug... 18646746
Human immunodeficiency virus type 1 integrase IC50 = 17.0 nM 7.77 Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based a... 18646746
Human immunodeficiency virus type 1 integrase IC50 = 70.0 nM 7.16 Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence ... 39291012
Human immunodeficiency virus type 1 integrase IC50 = 200.0 nM 6.7 Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity u... 25961960
Human immunodeficiency virus type 1 integrase IC50 = 440.0 nM 6.36 Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based... 18646746
Unchecked IC50 = 840.0 nM 6.08 Inhibition of 6His-tagged recombinant HIV-1 integrase/biotinylated HIV-1 transac... 39291012
Human immunodeficiency virus 1 EC50 = 2270.0 nM 5.64 Antiviral activity against VSV-G pseudotyped HIV-1 NL4.3 (isolated from HEK293T ... 39291012
Human immunodeficiency virus 1 EC50 = 4290.0 nM 5.37 Antiviral activity against HIV1-infected in human H9/HTLV 3B cells after 4 days 18646746

Literature References

PubMed DOI Target Context # Activities
18646746 10.1021/jm8001422 Human immunodeficiency virus type 1 integrase 3
25961960 10.1021/acs.jmedchem.5b00159 Human immunodeficiency virus type 1 integrase 2
39291012 10.1021/acsmedchemlett.4c00268 Human immunodeficiency virus type 1 integrase 2
39291012 10.1021/acsmedchemlett.4c00268 Unchecked 2
39291012 10.1021/acsmedchemlett.4c00268 Human immunodeficiency virus 1 2
18646746 10.1021/jm8001422 Unchecked 1
18646746 10.1021/jm8001422 U-937 1
18646746 10.1021/jm8001422 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine