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Compound Detail

CHEMBL1607086

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COc1ccc(OCc2cccc(C(=O)Nn3cc([N+](=O)[O-])cn3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1607086
Phase Preclinical
Structure Type MOL
InChI Key KZASASKOUULWBZ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.76
ALogP
7
HBA
1
HBD
108.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O5
MW 368.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 6.8
EC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.8 5.406 160.0 5
Krueppel-like factor 5
CHEMBL1293249
 IC50 6.48 6.48 331.8 1
X-box-binding protein 1
CHEMBL1741176
 IC50 6.48 6.48 330.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 6.07 6.07 850.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.31 5.31 4922.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Krueppel-like factor 5 IC50 = 331.78 nM 6.48 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
X-box-binding protein 1 IC50 = 330.0 nM 6.48 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked IC50 = 1850.0 nM 5.73 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Heat shock factor protein 1 EC50 = 4922.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 9920.0 nM 5.0 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 11900.0 nM 4.92 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked IC50 = 26160.0 nM 4.58 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine