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Compound Detail

CHEMBL3193835

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C/N=C1\C(=O)c2ccccc2C(O)=C1N(C(C)=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3193835
Phase Preclinical
Structure Type MOL
InChI Key PACLHVGYDDLTDQ-PGMHBOJBSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
4.00
ALogP
4
HBA
1
HBD
70.0
PSA (Ų)
0.83
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 C19H15BrN2O3
MW 399.24
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.61

Activity Summary

EC50 12 meas. best 6.72
IC50 3 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 EC50 6.62 5.7433 242.0 6
Unchecked
CHEMBL612545
 IC50 6.18 5.71 654.0 2
Protein RecA
CHEMBL1741171
 EC50 6.1 6.1 795.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.73 5.73 1864.0 1
BJ
CHEMBL614358
 EC50 5.62 5.62 2380.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.2 4.91 6361.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.19 5.19 6444.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 190.0 nM 6.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 242.0 nM 6.62 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 594.0 nM 6.23 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 654.0 nM 6.18 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 688.0 nM 6.16 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Protein RecA EC50 = 795.0 nM 6.1 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Krueppel-like factor 5 IC50 = 1864.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 2380.0 nM 5.62 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 3590.0 nM 5.45 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 5698.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -
Streptokinase A EC50 = 6361.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 6444.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 8695.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 11390.0 nM 4.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptokinase A EC50 = 23919.0 nM 4.62 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -

Data from ChEMBL 36 via Core Engine