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Compound Detail

CHEMBL1324011

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Cc1ccc(C)c(N=Nc2ccc(O)c3ncccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1324011
Phase Preclinical
Structure Type MOL
InChI Key PYMYOBKUNQPXCW-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
4.97
ALogP
4
HBA
1
HBD
57.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O
MW 277.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.77

Activity Summary

IC50 6 meas. best 5.72
EC50 4 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.14 6.14 716.0 1
Unchecked
CHEMBL612545
 EC50 5.8 5.285 1570.0 2
HEK293
CHEMBL614818
 IC50 5.72 5.62 1889.0 2
HEK293
CHEMBL614818
 EC50 5.38 5.38 4123.0 1
Unchecked
CHEMBL612545
 IC50 5.35 4.86 4440.0 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.01 5.01 9843.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 716.0 nM 6.14 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1570.0 nM 5.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
HEK293 IC50 = 1889.0 nM 5.72 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 3000.0 nM 5.52 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 4123.0 nM 5.38 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 4440.0 nM 5.35 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Type-1 angiotensin II receptor IC50 = 9843.0 nM 5.01 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked EC50 = 16988.0 nM 4.77 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 28300.0 nM 4.55 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine