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Compound Detail

CHEMBL1497295

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O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1497295
Phase Preclinical
Structure Type MOL
InChI Key ALZOOYPQGWRTKB-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
4.72
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12Cl2N2O
MW 319.19
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.89

Activity Summary

EC50 8 meas. best 6.71
IC50 4 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.71 6.71 195.0 1
Unchecked
CHEMBL612545
 IC50 6.57 5.6075 270.0 4
Unchecked
CHEMBL612545
 EC50 6.38 5.306 412.0 5
Heat shock factor protein 1
CHEMBL5313
 EC50 5.57 5.57 2718.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.19 5.19 6414.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 270.0 nM 6.57 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked EC50 = 412.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Heat shock factor protein 1 EC50 = 2718.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 4066.0 nM 5.39 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
ATP-dependent molecular chaperone HSP82 EC50 = 6414.0 nM 5.19 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 8460.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked EC50 = 13174.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 15000.0 nM 4.82 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of B-ce... -
Unchecked EC50 = 15460.0 nM 4.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine