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Compound Detail

CHEMBL3190594

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C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3190594
Phase Preclinical
Structure Type MOL
InChI Key BQDWKRZBBOBZSQ-ZVHZXABRSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.51
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.42
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 C21H16N4OS
MW 372.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.12

Activity Summary

EC50 8 meas. best 5.94
IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 5.94 5.83 1142.0 3
Unchecked
CHEMBL612545
 EC50 5.92 5.66 1194.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.74 5.74 1821.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.54 4.54 28700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 1142.0 nM 5.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1194.0 nM 5.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 1304.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1411.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
ATP-dependent molecular chaperone HSP82 EC50 = 1821.0 nM 5.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
BJ EC50 = 2124.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 2705.0 nM 5.57 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 4970.0 nM 5.3 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 28700.0 nM 4.54 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine