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Compound Detail

CHEMBL1576754

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CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1576754
Phase Preclinical
Structure Type MOL
InChI Key MNGZLTHKTKNIRC-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

291.8
MW (Da)
3.91
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.62
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 C16H18ClNO2
MW 291.78
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.85

Activity Summary

EC50 12 meas. best 5.38
IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.38 5.12 4212.0 7
BJ
CHEMBL614358
 EC50 5.37 5.2333 4292.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.24 5.24 5791.0 1
Protein RecA
CHEMBL1741171
 EC50 4.93 4.93 11700.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.32 4.32 47700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4212.0 nM 5.38 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 4292.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4840.0 nM 5.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
ATP-dependent molecular chaperone HSP82 EC50 = 5791.0 nM 5.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 5830.0 nM 5.23 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked EC50 = 6730.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Unchecked EC50 = 6970.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 8940.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 9565.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 9669.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 14971.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Hexokinase HKDC1 IC50 = 47700.0 nM 4.32 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine