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Compound Detail

CHEMBL4461191

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O=c1cc(Nc2ccc(-c3cccc(O)c3)cc2)[nH]c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461191
Phase Preclinical
Structure Type MOL
InChI Key PQERXFZNWACUBH-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
1.89
ALogP
6
HBA
4
HBD
107.3
PSA (Ų)
0.55
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 C16H13N3O4
MW 311.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.21

Activity Summary

IC50 5 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.66 6.3825 220.0 4
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 5.54 5.54 2900.0 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 = 220.0 nM 6.66 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 = 430.0 nM 6.37 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 790.0 nM 6.1 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866
Tripartite terminase subunit 3 IC50 = 2900.0 nM 5.54 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 1
37827528 10.1021/acs.jmedchem.3c01280 Tripartite terminase subunit 3 1
37827528 10.1021/acs.jmedchem.3c01280 Cytomegalovirus 1

Data from ChEMBL 36 via Core Engine