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Compound Detail

CHEMBL4466368

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O=c1cc(Nc2ccc(-c3ccccc3O)cc2)[nH]c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466368
Phase Preclinical
Structure Type MOL
InChI Key AHXMHRUMMWVBGD-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
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 -0.15

Activity Summary

IC50 4 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.62 6.3375 240.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 240.0 nM 6.62 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 460.0 nM 6.34 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 490.0 nM 6.31 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 830.0 nM 6.08 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 1

Data from ChEMBL 36 via Core Engine