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Compound Detail

CHEMBL1535689

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O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1535689
Phase Preclinical
Structure Type MOL
InChI Key GJCHQJDEYFYWER-UHFFFAOYSA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

330.2
MW (Da)
1.69
ALogP
8
HBA
2
HBD
160.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H6N2O8
MW 330.21
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.09

Activity Summary

EC50 6 meas. best 6.36
IC50 3 meas. best 4.9
Ki 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dengue virus type 2
CHEMBL613966
 EC50 6.36 5.87 440.0 2
dengue virus type 4
CHEMBL613728
 EC50 6.06 6.06 880.0 1
dengue virus type 3
CHEMBL612717
 EC50 5.51 5.51 3080.0 1
Genome polyprotein
CHEMBL5980
 EC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 Ki 5.38 5.38 4200.0 1
dengue virus type 1
CHEMBL613360
 EC50 5.22 5.22 5960.0 1
Genome polyprotein
CHEMBL5980
 IC50 4.9 4.9 12668.0 1
Nonstructural protein 3
CHEMBL4523954
 IC50 4.24 4.24 57128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dengue virus type 2 EC50 = 440.0 nM 6.36 Antiviral activity against Dengue virus 2 25305334
dengue virus type 4 EC50 = 880.0 nM 6.06 Antiviral activity against Dengue virus 4 25305334
dengue virus type 3 EC50 = 3080.0 nM 5.51 Antiviral activity against Dengue virus 3 25305334
Genome polyprotein EC50 = 4200.0 nM 5.38 Inhibition of NS2B-NS3 intramolecular cleavage in Dengue virus 2 infected in LLC... 34298282
dengue virus type 2 EC50 = 4200.0 nM 5.38 Antiviral activity against DENV2 34601454
Unchecked Ki = 4200.0 nM 5.38 Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Lys-Arg-AMC as substrate inc... 27092412
dengue virus type 1 EC50 = 5960.0 nM 5.22 Antiviral activity against Dengue virus 1 25305334
Genome polyprotein IC50 = 12668.0 nM 4.9 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 57128.0 nM 4.24 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5606460 Genome polyprotein 2
- 10.6019/CHEMBL5606459 NS3 2
- 10.6019/CHEMBL5604063 Genome polyprotein 2
28689975 10.1016/j.bmc.2017.06.049 Dengue virus 2
34298282 10.1016/j.ejmech.2021.113695 Genome polyprotein 2
27092412 10.1016/j.ejmech.2016.04.008 Unchecked 2
34601454 10.1016/j.bmc.2021.116415 Unchecked 2
34601454 10.1016/j.bmc.2021.116415 ADMET 1
- 10.6019/CHEMBL5606458 Nonstructural protein 3 1
- 10.6019/CHEMBL5604062 Nonstructural protein 3 1
- 10.6019/CHEMBL5604061 NS3 1
25305334 10.1016/j.ejmech.2014.10.010 dengue virus type 4 1
34601454 10.1016/j.bmc.2021.116415 dengue virus type 2 1
34298282 10.1016/j.ejmech.2021.113695 LLC-MK2 1
28689975 10.1016/j.bmc.2017.06.049 Chikungunya virus 1
25305334 10.1016/j.ejmech.2014.10.010 dengue virus type 1 1
25305334 10.1016/j.ejmech.2014.10.010 dengue virus type 2 1
25305334 10.1016/j.ejmech.2014.10.010 dengue virus type 3 1

Data from ChEMBL 36 via Core Engine