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Compound Detail

CHEMBL16755

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O=C1Cc2ccccc2C(=O)N1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16755
Phase Preclinical
Structure Type MOL
InChI Key ZXAICCBFIBBVAR-UHFFFAOYSA-N
6
Targets
17
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

177.2
MW (Da)
0.60
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7NO3
MW 177.16
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.07

Activity Summary

IC50 14 meas. best 6.92
EC50 2 meas. best 6.16
Ki 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribonuclease H1
CHEMBL5893
 IC50 6.92 6.92 120.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.3 5.8871 500.0 7
Hepatitis B virus
CHEMBL613497
 EC50 6.16 6.16 690.0 1
Polymerase acidic protein
CHEMBL1169598
 Ki 6.07 6.07 850.0 1
Polymerase acidic protein
CHEMBL1169598
 EC50 5.49 5.49 3220.0 1
Unchecked
CHEMBL612545
 IC50 5.23 5.23 5900.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.2 5.2 6320.0 1
Polymerase acidic protein
CHEMBL1169598
 IC50 4.82 4.82 15000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribonuclease H1 IC50 = 120.0 nM 6.92 Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay 19791799
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Inhibition of HIV1 reverse transcriptase strand transfer activity 24997293
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Inhibition of reconstituted HIV1 RNase H using RNA/DNA duplex substrate by fluor... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM 6.22 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Hepatitis B virus EC50 = 690.0 nM 6.16 Antiviral activity against HBV infected in human HepDES19 cells assessed as inhi... 37216809
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 860.0 nM 6.07 Inhibition of wild type HIV1 reverse transcriptase RNasH activity 20869872
Polymerase acidic protein Ki = 850.0 nM 6.07 Binding affinity to PA N-terminal domain (Competitive) 22211528
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1000.0 nM 6.0 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac... 25522204
Polymerase acidic protein EC50 = 3220.0 nM 5.49 Plaque growth inhibition 22211528
Unchecked IC50 = 5900.0 nM 5.23 Inhibition of HIV1 RNase H 19053754
Human immunodeficiency virus type 1 integrase IC50 = 6320.0 nM 5.2 Inhibition of HIV1 integrase 19053754
Polymerase acidic protein IC50 = 15000.0 nM 4.82 Inhibitory concentration against cap-dependent endonuclease activity of influenz... 12646026
Polymerase acidic protein IC50 = 15000.0 nM 4.82 Inhibition of Influenza A/PR/8/34 virus PA endonuclease by cap dependent RNA pol... -
Polymerase acidic protein IC50 = 15000.0 nM 4.82 Inhibition of influenza A virus (A/PR/8/34) PA endonuclease using ALMV cap1 prim... 28118010
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40000.0 nM 4.4 Inhibition of HIV1 reverse transcriptase 19053754

Literature References

PubMed DOI Target Context # Activities
25522204 10.1021/jm501132s Human immunodeficiency virus type 1 reverse transcriptase 5
37216809 10.1016/j.ejmech.2023.115455 HepG2 2
19053754 10.1021/jm8007085 Unchecked 2
19053754 10.1021/jm8007085 Human immunodeficiency virus type 1 reverse transcriptase 2
22211528 10.1021/cb200439z Polymerase acidic protein 2
20869872 10.1016/j.bmcl.2010.08.135 Human immunodeficiency virus type 1 reverse transcriptase 1
37216809 10.1016/j.ejmech.2023.115455 Hepatitis B virus 1
28118010 10.1021/acs.jmedchem.6b01227 Polymerase acidic protein 1
- 10.1039/C5MD00439J Polymerase acidic protein 1
24997293 10.1016/j.ejmech.2014.06.061 Human immunodeficiency virus type 1 reverse transcriptase 1
24997293 10.1016/j.ejmech.2014.06.061 Human immunodeficiency virus type 1 integrase 1
12646026 10.1021/jm020334u Polymerase acidic protein 1
19791799 10.1021/jm900597q Human immunodeficiency virus type 1 reverse transcriptase 1
19791799 10.1021/jm900597q Ribonuclease H1 1
19112024 10.1016/j.bmc.2008.11.075 unidentified influenza virus 1
19053754 10.1021/jm8007085 MT4 1
19053754 10.1021/jm8007085 Human immunodeficiency virus 1 1
19053754 10.1021/jm8007085 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine