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Compound Detail

CHEMBL1382191

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CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1382191
Phase Preclinical
Structure Type MOL
InChI Key GYXFAOYBRURVKI-UHFFFAOYSA-M
Parent Compound CHEMBL1619179
Active Moiety CHEMBL1619179
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.54
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.76
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 C19H25IN2O
MW 424.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.72

Activity Summary

EC50 9 meas. best 7.64
IC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.64 6.31 23.0 3
Unchecked
CHEMBL612545
 IC50 6.11 6.11 770.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.91 5.32 1231.0 2
BJ
CHEMBL614358
 EC50 5.11 4.9067 7771.0 3
Jurkat
CHEMBL397
 IC50 4.99 4.99 10300.0 1
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 4.62 4.62 24159.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 23.0 nM 7.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked EC50 = 340.0 nM 6.47 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
ATP-dependent molecular chaperone HSP82 EC50 = 1231.0 nM 5.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
BJ EC50 = 7771.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Jurkat IC50 = 10300.0 nM 4.99 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
BJ EC50 = 13687.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 15247.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 17906.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
ATP-dependent molecular chaperone HSP82 EC50 = 18546.0 nM 4.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Serine/threonine-protein phosphatase EC50 = 24159.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -

Data from ChEMBL 36 via Core Engine