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Compound Detail

CHEMBL4463922

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COc1ccccc1-c1cccc(Nc2cc(=O)n(O)c(=O)n2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463922
Phase Preclinical
Structure Type MOL
InChI Key POPKGDWXPAOYEW-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.20
ALogP
7
HBA
2
HBD
85.5
PSA (Ų)
0.71
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 C18H17N3O4
MW 339.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 5 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.0 5.64 1000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1000.0 nM 6.0 Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2100.0 nM 5.68 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3800.0 nM 5.42 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
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 1

Data from ChEMBL 36 via Core Engine