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Compound Detail

CHEMBL1991779

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COc1cccc(/C=N/Nc2nccnc2Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991779
Phase Preclinical
Structure Type MOL
InChI Key FCFVXKVZBNESFC-FRKPEAEDSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.7
MW (Da)
2.29
ALogP
6
HBA
2
HBD
79.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11ClN4O2
MW 278.70
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.23

Activity Summary

EC50 4 meas. best 5.82
IC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.82 5.49 1521.0 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.74 5.74 1802.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.68 5.68 2076.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.66 5.66 2172.0 1
Unchecked
CHEMBL612545
 IC50 5.45 5.2967 3570.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1521.0 nM 5.82 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1802.0 nM 5.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Krueppel-like factor 5 IC50 = 2076.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Nuclear factor NF-kappa-B complex EC50 = 2172.0 nM 5.66 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Unchecked IC50 = 3570.0 nM 5.45 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Unchecked IC50 = 3970.0 nM 5.4 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked EC50 = 6967.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Unchecked IC50 = 9165.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -

Data from ChEMBL 36 via Core Engine