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Compound Detail

CHEMBL64780

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O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64780
Phase Preclinical
Structure Type MOL
InChI Key CKSVYVHLZNMXLX-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.2
MW (Da)
3.37
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.53
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 C15H9NO4
MW 267.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.29

Activity Summary

IC50 10 meas. best 7.18
EC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 7.92 7.92 11.9 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 7.18 7.18 66.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.85 6.85 140.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.58 5.575 2600.0 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.08 5.08 8300.0 2
Neuraminidase
CHEMBL2051
 IC50 4.88 4.88 13200.0 1
Casein kinase II
CHEMBL2095191
 IC50 4.47 4.47 33700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 11.93 nM 7.92 Antiviral activity against Influenza A virus (H1N1) infected in dog MDCK cells a... 31744778
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 66.07 nM 7.18 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 66.0 nM 7.18 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 141.25 nM 6.85 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 140.0 nM 6.85 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 2600.0 nM 5.58 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 2691.53 nM 5.57 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 2 IC50 = 8317.64 nM 5.08 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 2 IC50 = 8300.0 nM 5.08 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873
Neuraminidase IC50 = 13200.0 nM 4.88 Inhibition of Influenza A virus (H1N1) neuraminidase 31744778
Casein kinase II IC50 = 33700.0 nM 4.47 Inhibition of CK2 kinase (unknown origin) using RRRDDDSDDD as substrate after 10... 25912672

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 1 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
24116873 10.1021/jm401463y Unchecked 2
31744778 10.1016/j.bmc.2019.115191 Neuraminidase 1
- 10.1016/S0960-894X(97)00343-0 GABA-A receptor; anion channel 1
31744778 10.1016/j.bmc.2019.115191 Unchecked 1
31744778 10.1016/j.bmc.2019.115191 Influenza A virus 1
31744778 10.1016/j.bmc.2019.115191 MDCK 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
25912672 10.1016/j.ejmech.2015.04.032 Casein kinase II 1
24116873 10.1021/jm401463y HEK293 1
- 10.1007/s00044-012-0423-1 HepG2 1
- 10.1007/s00044-012-0423-1 MCF7 1
- 10.1007/s00044-012-0423-1 MOLT-4 1
- 10.1007/s00044-012-0423-1 Liver microsome 1
- 10.1007/s00044-010-9412-4 Aldo-keto reductase family 1 member B1 1
1995903 10.1021/jm00106a047 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine