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Compound Detail

CHEMBL199868

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CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199868
Phase Preclinical
Structure Type MOL
InChI Key ZOHSDJUPFBCELP-GZTJUZNOSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.60
ALogP
5
HBA
2
HBD
78.1
PSA (Ų)
0.63
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 C16H19N3O3
MW 301.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.81

Activity Summary

EC50 10 meas. best 6.1
IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.1 5.456 787.0 5
BJ
CHEMBL614358
 EC50 6.01 5.66 966.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.62 5.62 2419.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.55 5.47 2834.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 787.0 nM 6.1 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 966.0 nM 6.01 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
ATP-dependent molecular chaperone HSP82 EC50 = 2419.0 nM 5.62 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 2577.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2661.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2697.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2763.0 nM 5.56 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Orexin/Hypocretin receptor type 1 IC50 = 2834.0 nM 5.55 PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based... -
BJ EC50 = 3339.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Orexin/Hypocretin receptor type 1 IC50 = 4032.0 nM 5.39 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 9175.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Unchecked EC50 = 10326.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Literature References

PubMed DOI Target Context # Activities
16263280 10.1016/j.bmcl.2005.09.058 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine