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Compound Detail

CHEMBL4474029

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COc1cc(OC)cc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474029
Phase Preclinical
Structure Type MOL
InChI Key AXZXBQINGWHDGW-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.20
ALogP
7
HBA
3
HBD
105.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O5
MW 355.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.34

Activity Summary

IC50 5 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.72 6.5725 190.0 4
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.46 4.46 35000.0 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 = 190.0 nM 6.72 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 320.0 nM 6.5 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 340.0 nM 6.47 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866
Human immunodeficiency virus type 1 integrase IC50 = 35000.0 nM 4.46 Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5... 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 2
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine