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Compound Detail

CHEMBL83598

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O=C1C(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83598
Phase Preclinical
Structure Type MOL
InChI Key HNKTYJVAICSKHB-UHFFFAOYSA-N
8
Targets
10
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

266.2
MW (Da)
2.56
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10O4
MW 266.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.28

Activity Summary

IC50 5 meas. best 5.52
EC50 4 meas. best 5.74
Ki 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.9 5.9 1250.0 1
dengue virus type 3
CHEMBL612717
 EC50 5.74 5.74 1820.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.52 5.52 3000.0 2
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.3 5.3 5000.0 1
dengue virus type 1
CHEMBL613360
 EC50 5.1 5.1 7970.0 1
dengue virus type 2
CHEMBL613966
 EC50 4.69 4.69 20400.0 1
dengue virus type 4
CHEMBL613728
 EC50 4.53 4.53 29870.0 1
Arginase-1
CHEMBL1075060
 IC50 3.27 3.27 537000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1250.0 nM 5.9 Non-competitive inhibition of recombinant West Nile virus NS2B-NS3 protease usin... 29499491
dengue virus type 3 EC50 = 1820.0 nM 5.74 Antiviral activity against Dengue virus 3 infected in African green monkey Vero ... 29499491
Human immunodeficiency virus type 1 integrase IC50 = 3000.0 nM 5.52 Compound concentration required to reduce HIV-1 Integrase 3'-processing activity... 9767632
Human immunodeficiency virus type 1 integrase IC50 = 3019.95 nM 5.52 Inhibitory activity against HIV-1 Integrase (HIV-1-IN) 11831895
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of recombinant West Nile virus NS2B-NS3 protease using pERTKR-AMC as ... 29499491
Tyrosine-protein kinase Lck IC50 = 5000.0 nM 5.3 Inhibition of p56 Lck tyrosine kinase 9873567
dengue virus type 1 EC50 = 7970.0 nM 5.1 Antiviral activity against Dengue virus 1 infected in African green monkey Vero ... 29499491
dengue virus type 2 EC50 = 20400.0 nM 4.69 Antiviral activity against Dengue virus 2 infected in African green monkey Vero ... 29499491
dengue virus type 4 EC50 = 29870.0 nM 4.53 Antiviral activity against Dengue virus 4 infected in African green monkey Vero ... 29499491
Arginase-1 IC50 = 537000.0 nM 3.27 Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated fo... 38784454

Literature References

PubMed DOI Target Context # Activities
29499491 10.1016/j.ejmech.2018.02.037 Unchecked 8
9873567 10.1016/s0960-894x(98)00445-4 Tyrosine-protein kinase Lck 1
9767632 10.1021/jm9707232 Human immunodeficiency virus type 1 integrase 1
9767632 10.1021/jm9707232 MT4 1
9767632 10.1021/jm9707232 KB 1
9767632 10.1021/jm9707232 ADMET 1
11831895 10.1021/jm010399h Human immunodeficiency virus type 1 integrase 1
29499491 10.1016/j.ejmech.2018.02.037 Vero 1
29499491 10.1016/j.ejmech.2018.02.037 dengue virus type 1 1
29499491 10.1016/j.ejmech.2018.02.037 dengue virus type 2 1
29499491 10.1016/j.ejmech.2018.02.037 dengue virus type 3 1
29499491 10.1016/j.ejmech.2018.02.037 dengue virus type 4 1
38784454 10.1039/d3md00713h Arginase-1 1

Data from ChEMBL 36 via Core Engine