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Compound Detail

CHEMBL585502

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CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585502
Phase Preclinical
Structure Type MOL
InChI Key FNMPWPPTZLILBH-UHFFFAOYSA-M
Parent Compound CHEMBL603759
Active Moiety CHEMBL603759
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
5.17
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29IN2O
MW 488.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.57

Activity Summary

EC50 9 meas. best 7.64
IC50 6 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.64 6.1833 23.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.83 6.83 149.0 1
Unchecked
CHEMBL612545
 IC50 6.14 5.3267 720.0 3
BJ
CHEMBL614358
 EC50 6.13 5.91 732.0 3
HEK293
CHEMBL614818
 IC50 5.72 5.47 1901.5 3
HEK293
CHEMBL614818
 EC50 5.44 5.44 3640.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.17 5.17 6780.0 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 ... -
ATP-dependent molecular chaperone HSP82 EC50 = 149.0 nM 6.83 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 732.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 892.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
HEK293 IC50 = 1901.5 nM 5.72 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 2199.0 nM 5.66 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 2254.0 nM 5.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2821.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 2840.0 nM 5.55 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
HEK293 EC50 = 3640.0 nM 5.44 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 5541.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 6780.0 nM 5.17 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 9342.98 nM 5.03 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Unchecked IC50 = 51900.0 nM 4.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine