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Compound Detail

CHEMBL3195273

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CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3195273
Phase Preclinical
Structure Type MOL
InChI Key BTJJJTLYFLLZSF-WYMPLXKRSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
1.64
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O5
MW 426.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

EC50 11 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.64 5.7388 229.0 8
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.95 5.95 1112.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.09 5.09 8153.0 1
Streptokinase A
CHEMBL1293228
 EC50 4.43 4.43 36859.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 229.0 nM 6.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 311.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 646.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
ATP-dependent molecular chaperone HSP82 EC50 = 1112.0 nM 5.95 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1201.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1511.0 nM 5.82 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 4203.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 5423.0 nM 5.27 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Streptococcus sp. 'group A' EC50 = 8153.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 36859.0 nM 4.43 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 66595.0 nM 4.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Data from ChEMBL 36 via Core Engine