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Compound Detail

CHEMBL4281296

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O=c1cc(Nc2ccc(-c3ccccc3)cc2)[nH]c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281296
Phase Preclinical
Structure Type MOL
InChI Key PCGFBWBCNOYCDT-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
2.18
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3
MW 295.30
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.47

Activity Summary

IC50 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.82 6.46 150.0 6
Gag-Pol polyprotein
CHEMBL3638360
 IC50 5.7 5.7 2000.0 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 = 150.0 nM 6.82 Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escher... 30031978
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 = 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 = 300.0 nM 6.52 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Gag-Pol polyprotein IC50 = 2000.0 nM 5.7 Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Esc... 30031978
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2000.0 nM 5.7 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
30031978 10.1016/j.ejmech.2018.07.035 Human immunodeficiency virus type 1 integrase 1
30031978 10.1016/j.ejmech.2018.07.035 Gag-Pol polyprotein 1
30031978 10.1016/j.ejmech.2018.07.035 Human immunodeficiency virus type 1 reverse transcriptase 1
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 1

Data from ChEMBL 36 via Core Engine