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Compound Detail

CHEMBL1497838

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CNc1ccc2nc3ccccc3[n+](C)c2c1.[O-][Cl+3]([O-])([O-])[O-]

Basic Information

ChEMBL ID CHEMBL1497838
Phase Preclinical
Structure Type MOL
InChI Key CGKNQKTUUZILFY-UHFFFAOYSA-N
Parent Compound CHEMBL1622746
Active Moiety CHEMBL1622746
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
2.25
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.51
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 C14H14ClN3O4
MW 323.74
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.23

Activity Summary

IC50 10 meas. best 5.94
EC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 6.16 5.92 689.0 2
Unchecked
CHEMBL612545
IC50 5.94 5.23 1160.0 6
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
EC50 5.67 5.67 2127.0 1
Protein RecA
CHEMBL1741171
EC50 5.62 5.62 2370.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 4.94 4.94 11500.0 1
Matrix metalloproteinase-14
CHEMBL3869
IC50 4.85 4.85 14000.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 4.83 4.83 14832.0 1
Polyadenylate-binding protein 1
CHEMBL1293286
IC50 4.75 4.605 18000.0 2
RNA-binding protein pos-1
CHEMBL1293304
EC50 4.69 4.69 20503.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 689.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 1160.0 nM 5.94 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 2110.0 nM 5.68 PUBCHEM_BIOASSAY: Confirmation dose response of additional hit compounds from hi... -
Mitochondrial peptide methionine sulfoxide reductase EC50 = 2127.0 nM 5.67 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -
Protein RecA EC50 = 2370.0 nM 5.62 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 9880.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 10359.0 nM 4.99 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Apoptotic protease-activating factor 1 IC50 = 11500.0 nM 4.94 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 11400.0 nM 4.94 PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i... -
Matrix metalloproteinase-14 IC50 = 14000.0 nM 4.85 PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i... -
Zinc finger protein mex-5 EC50 = 14832.0 nM 4.83 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Polyadenylate-binding protein 1 IC50 = 18000.0 nM 4.75 PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla... -
RNA-binding protein pos-1 EC50 = 20503.0 nM 4.69 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked IC50 = 23956.0 nM 4.62 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Polyadenylate-binding protein 1 IC50 = 35100.0 nM 4.46 PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA... -

Data from ChEMBL 36 via Core Engine