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Compound Detail

CHEMBL1582771

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c1coc(-c2nnc(-c3ccco3)nn2)c1

Basic Information

ChEMBL ID CHEMBL1582771
Phase Preclinical
Structure Type MOL
InChI Key WBVSZPHBBYURDY-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
1.79
ALogP
6
HBA
0
HBD
77.8
PSA (Ų)
0.65
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 C10H6N4O2
MW 214.18
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.03

Activity Summary

IC50 10 meas. best 6.0
EC50 3 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
IC50 6.0 5.595 990.0 2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.78 5.265 1660.0 2
Unchecked
CHEMBL612545
IC50 5.76 5.046 1750.0 5
Protein RecA
CHEMBL1741171
EC50 5.15 5.15 7010.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 5.11 5.11 7686.0 1
RNA-binding protein pos-1
CHEMBL1293304
EC50 5.1 5.1 7921.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 4.8 4.8 15800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 990.0 nM 6.0 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 1660.0 nM 5.78 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Unchecked IC50 = 1750.0 nM 5.76 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
SUMO-activating enzyme IC50 = 6470.0 nM 5.19 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Protein RecA EC50 = 7010.0 nM 5.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Zinc finger protein mex-5 EC50 = 7686.0 nM 5.11 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
RNA-binding protein pos-1 EC50 = 7921.0 nM 5.1 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked IC50 = 9334.0 nM 5.03 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 15347.0 nM 4.81 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Apoptotic protease-activating factor 1 IC50 = 15800.0 nM 4.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 17700.0 nM 4.75 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Unchecked IC50 = 22000.0 nM 4.66 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -

Data from ChEMBL 36 via Core Engine