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Compound Detail

CHEMBL1331573

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CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1331573
Phase Preclinical
Structure Type MOL
InChI Key HFSGTAOLUKMOQF-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
4.01
ALogP
7
HBA
0
HBD
95.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16BrNO6
MW 458.26
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.37

Activity Summary

EC50 11 meas. best 6.41
IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 6.52 6.52 300.0 1
Protein RecA
CHEMBL1741171
 EC50 6.41 6.41 393.0 1
Unchecked
CHEMBL612545
 EC50 6.29 5.53 510.0 6
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.54 5.54 2902.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.43 5.175 3702.0 2
RNA-binding protein pos-1
CHEMBL1293304
 EC50 5.04 5.04 9231.0 1
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17100.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.32 4.32 47700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 4 IC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -
Protein RecA EC50 = 393.0 nM 6.41 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 510.0 nM 6.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptococcus sp. 'group A' EC50 = 2902.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 3030.0 nM 5.52 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 3062.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 3060.0 nM 5.51 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Streptokinase A EC50 = 3702.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 4391.0 nM 5.36 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
RNA-binding protein pos-1 EC50 = 9231.0 nM 5.04 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked EC50 = 10199.0 nM 4.99 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Streptokinase A EC50 = 11937.0 nM 4.92 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked IC50 = 17100.0 nM 4.77 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 47700.0 nM 4.32 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -

Data from ChEMBL 36 via Core Engine