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Compound Detail

CHEMBL1517325

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CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1517325
Phase Preclinical
Structure Type MOL
InChI Key FMNVERLGHOIHBQ-UHFFFAOYSA-M
Parent Compound CHEMBL1623120
Active Moiety CHEMBL1623120
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.52
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.51
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 C20H21ClN2O4S
MW 420.92
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.58

Activity Summary

EC50 8 meas. best 6.71
IC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.71 6.01 194.0 2
BJ
CHEMBL614358
 EC50 6.24 5.41 577.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.76 5.34 1738.0 2
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41625.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 194.0 nM 6.71 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 577.0 nM 6.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
ATP-dependent molecular chaperone HSP82 EC50 = 1738.0 nM 5.76 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
BJ EC50 = 2832.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4806.0 nM 5.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
ATP-dependent molecular chaperone HSP82 EC50 = 12083.0 nM 4.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
BJ EC50 = 29222.0 nM 4.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 41625.0 nM 4.38 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine