Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4451895

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451895
Phase Preclinical
Structure Type MOL
InChI Key CVWSDOROKSQLGM-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.19
ALogP
6
HBA
3
HBD
96.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O4
MW 325.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 6.364 100.0 5
Hepatitis B virus
CHEMBL613497
 IC50 5.1 5.1 8000.0 1
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 4.85 4.85 14000.0 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 = 100.0 nM 7.0 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 = 400.0 nM 6.4 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6300.0 nM 5.2 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866
Hepatitis B virus IC50 = 8000.0 nM 5.1 Antiviral activity against HBV infected in human HePAD38 cells assessed as reduc... 37216809
Tripartite terminase subunit 3 IC50 = 14000.0 nM 4.85 Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg... 37827528

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
37827528 10.1021/acs.jmedchem.3c01280 Tripartite terminase subunit 3 1
37827528 10.1021/acs.jmedchem.3c01280 Cytomegalovirus 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