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Compound Detail

CHEMBL4531566

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O=c1cc(Nc2cccc(-c3ccc(F)cc3)c2)[nH]c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531566
Phase Preclinical
Structure Type MOL
InChI Key OTMJXKDRXVWDGA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

313.3
MW (Da)
2.32
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12FN3O3
MW 313.29
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.82 6.348 150.0 5
Hepatitis B virus
CHEMBL613497
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 200.0 nM 6.7 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Hepatitis B virus IC50 = 5500.0 nM 5.26 Antiviral activity against HBV infected in human HePAD38 cells assessed as reduc... 37216809
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6600.0 nM 5.18 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866

Literature References

PubMed DOI Target Context # Activities
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 reverse transcriptase 5
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 3
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 1
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus 1 1
37216809 10.1016/j.ejmech.2023.115455 Hepatitis B virus 1
37216809 10.1016/j.ejmech.2023.115455 Unchecked 1

Data from ChEMBL 36 via Core Engine