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Compound Detail

CHEMBL142853

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CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142853
Phase Preclinical
Structure Type MOL
InChI Key YSHVGBBWHQFDTL-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.76
ALogP
5
HBA
1
HBD
78.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N6O
MW 332.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.3 6.5883 50.0 6
C8166
CHEMBL614533
 IC50 6.92 6.92 120.0 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 = 50.0 nM 7.3 Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 60.0 nM 7.22 Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT) 7490732
C8166 IC50 = 120.0 nM 6.92 Inhibitory concentration against cell culture of Human T-cell line c8166 infecte... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 340.0 nM 6.47 Inhibitory concentration against mutant reverse transcriptase of P236L was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 420.0 nM 6.38 Inhibitory concentration against mutant reverse transcriptase of K103N was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 460.0 nM 6.34 Inhibitory concentration against mutant reverse transcriptase of E138K was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 Inhibitory concentration against mutant reverse transcriptase of L100I was deter... 7490732

Literature References

PubMed DOI Target Context # Activities
7490732 10.1021/jm00024a010 Human immunodeficiency virus type 1 reverse transcriptase 6
7490732 10.1021/jm00024a010 C8166 1

Data from ChEMBL 36 via Core Engine