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Compound Detail

CHEMBL3192181

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CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3192181
Phase Preclinical
Structure Type MOL
InChI Key XQOKEALRIAEASJ-XDHOZWIPSA-N
6
Targets
23
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.56
ALogP
5
HBA
3
HBD
76.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O
MW 323.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.46

Activity Summary

EC50 17 meas. best 6.24
IC50 6 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.24 5.92 571.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.21 6.21 621.0 1
Unchecked
CHEMBL612545
 EC50 5.86 5.42 1370.0 8
Unchecked
CHEMBL612545
 IC50 5.61 4.978 2450.0 5
Streptokinase A
CHEMBL1293228
 EC50 5.5 5.5 3174.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.35 5.35 4472.0 1
Streptococcus
CHEMBL612313
 EC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 571.0 nM 6.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
ATP-dependent molecular chaperone HSP82 EC50 = 621.0 nM 6.21 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
BJ EC50 = 1223.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1372.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1370.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1424.0 nM 5.85 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 2145.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 2450.0 nM 5.61 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Unchecked IC50 = 2510.0 nM 5.6 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked EC50 = 2562.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked EC50 = 2638.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 2700.0 nM 5.57 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Streptokinase A EC50 = 3174.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 4472.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 6257.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptococcus EC50 = 7800.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 8707.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 15500.0 nM 4.81 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -
Unchecked EC50 = 22598.0 nM 4.65 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 33660.0 nM 4.47 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Data from ChEMBL 36 via Core Engine