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Compound Detail

CHEMBL1979784

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CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1979784
Phase Preclinical
Structure Type MOL
InChI Key NERHXBMOXUNYBH-XQNSMLJCSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.02
ALogP
7
HBA
2
HBD
111.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O5S
MW 460.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -2.15

Activity Summary

IC50 6 meas. best 6.14
EC50 5 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.29 6.29 513.0 1
ECa-109 cell line
CHEMBL614668
 IC50 6.14 6.14 730.0 1
Unchecked
CHEMBL612545
 EC50 6.11 5.2725 769.0 4
EC9706
CHEMBL4296412
 IC50 6.04 6.04 920.0 1
MCF7
CHEMBL387
 IC50 5.45 5.45 3520.0 1
MGC-803
CHEMBL3706566
 IC50 5.39 5.39 4040.0 1
PC-3
CHEMBL390
 IC50 4.85 4.85 14020.0 1
SMMC-7721
CHEMBL613831
 IC50 4.57 4.57 27070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 513.0 nM 6.29 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
ECa-109 cell line IC50 = 730.0 nM 6.14 Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay 29475156
Unchecked EC50 = 769.0 nM 6.11 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
EC9706 IC50 = 920.0 nM 6.04 Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay 29475156
Unchecked EC50 = 2855.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
MCF7 IC50 = 3520.0 nM 5.45 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29475156
MGC-803 IC50 = 4040.0 nM 5.39 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29475156
Unchecked EC50 = 12535.0 nM 4.9 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
PC-3 IC50 = 14020.0 nM 4.85 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29475156
SMMC-7721 IC50 = 27070.0 nM 4.57 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 29475156
Unchecked EC50 = 28496.0 nM 4.54 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Literature References

PubMed DOI Target Context # Activities
29475156 10.1016/j.ejmech.2018.02.033 SMMC-7721 1
29475156 10.1016/j.ejmech.2018.02.033 EC9706 1
29475156 10.1016/j.ejmech.2018.02.033 ECa-109 cell line 1
29475156 10.1016/j.ejmech.2018.02.033 MGC-803 1
29475156 10.1016/j.ejmech.2018.02.033 MCF7 1
29475156 10.1016/j.ejmech.2018.02.033 PC-3 1

Data from ChEMBL 36 via Core Engine