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Compound Detail

CHEMBL81935

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O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81935
Phase Preclinical
Structure Type MOL
InChI Key XBKXBRCTEOYKDB-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.40
ALogP
8
HBA
2
HBD
144.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H15NO8
MW 457.39
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.28

Activity Summary

IC50 10 meas. best 5.11
EC50 4 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.2 5.035 6297.0 2
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.11 5.11 7830.3 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.09 5.09 8091.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.92 4.47 12000.0 5
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.86 4.86 13800.0 1
Aminopeptidase N
CHEMBL4117
 IC50 4.47 4.47 34010.0 1
Urease
CHEMBL4161
 IC50 4.15 4.15 70794.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 6297.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Calpain-2 catalytic subunit IC50 = 7830.26 nM 5.11 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Streptococcus sp. 'group A' EC50 = 8091.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Human immunodeficiency virus type 1 integrase IC50 = 12000.0 nM 4.92 Integration of DNA by HIV -1 integrase 9003523
Streptokinase A EC50 = 13358.0 nM 4.87 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Envelope glycoprotein gp160 IC50 = 13800.0 nM 4.86 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Human immunodeficiency virus type 1 integrase IC50 = 24000.0 nM 4.62 Integration of DNA by HIV -1 integrase 9003523
Aminopeptidase N IC50 = 34010.0 nM 4.47 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Human immunodeficiency virus type 1 integrase IC50 = 50000.0 nM 4.3 Inhibitory activity against 3'-processing of DNA byHIV-1 integrase 9003523
Human immunodeficiency virus type 1 integrase IC50 = 54000.0 nM 4.27 Inhibitory activity against 3'-processing of DNA by HIV-1 integrase 9003523
Human immunodeficiency virus type 1 integrase IC50 = 58000.0 nM 4.24 Inhibitory activity against 3'-processing of DNA by HIV-1 integrase 9003523
Urease IC50 = 70794.58 nM 4.15 Inhibition of jack bean urease 18280742

Literature References

PubMed DOI Target Context # Activities
9003523 10.1021/jm960450v Human immunodeficiency virus type 1 integrase 5
18485537 10.1016/j.ejmech.2008.03.038 Staphylococcus aureus 2
9003523 10.1021/jm960450v ADMET 1
18280742 10.1016/j.bmc.2005.09.048 Urease 1
18485537 10.1016/j.ejmech.2008.03.038 Mus musculus 1
18485537 10.1016/j.ejmech.2008.03.038 Cutibacterium acnes 1
18485537 10.1016/j.ejmech.2008.03.038 Staphylococcus epidermidis 1
18485537 10.1016/j.ejmech.2008.03.038 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine