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Compound Detail

CHEMBL1500188

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Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1500188
Phase Preclinical
Structure Type MOL
InChI Key JUUWYQFWTIMCNM-UHFFFAOYSA-M
Parent Compound CHEMBL57267
Active Moiety CHEMBL57267
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.77
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19IN2S
MW 410.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

EC50 9 meas. best 7.41
IC50 5 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.41 5.8833 39.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.71 5.3667 193.0 3
BJ
CHEMBL614358
 EC50 6.21 5.4367 609.0 3
Unchecked
CHEMBL612545
 IC50 6.06 4.846 870.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 39.0 nM 7.41 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 193.0 nM 6.71 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
BJ EC50 = 609.0 nM 6.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 870.0 nM 6.06 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 3831.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4020.0 nM 5.4 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
ATP-dependent molecular chaperone HSP82 EC50 = 11577.0 nM 4.94 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 14528.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 20851.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 23553.0 nM 4.63 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 24080.0 nM 4.62 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 33600.0 nM 4.47 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
ATP-dependent molecular chaperone HSP82 EC50 = 35408.0 nM 4.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 35320.0 nM 4.45 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine