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Compound Detail

CHEMBL1542594

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C[n+]1c2n(c3ccccc31)N=C(c1ccc(-c3ccccc3)cc1)CS2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1542594
Phase Preclinical
Structure Type MOL
InChI Key HHTYCRLXIOWRMC-UHFFFAOYSA-M
Parent Compound CHEMBL1624950
Active Moiety CHEMBL1624950
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
4.49
ALogP
3
HBA
0
HBD
21.2
PSA (Ų)
0.48
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 C22H18BrN3S
MW 436.38
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

EC50 5 meas. best 6.42
IC50 5 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.42 5.795 376.0 4
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.88 5.88 1320.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.73 5.73 1880.0 1
COUP transcription factor 2
CHEMBL1961790
 IC50 5.3 5.3 5033.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.5367 24830.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 376.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 452.0 nM 6.34 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Zinc finger protein GLI1 IC50 = 1320.0 nM 5.88 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -
ATP-dependent molecular chaperone HSP82 EC50 = 1880.0 nM 5.73 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 3890.0 nM 5.41 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
COUP transcription factor 2 IC50 = 5033.0 nM 5.3 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 9852.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 24830.0 nM 4.61 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 26370.0 nM 4.58 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 38036.0 nM 4.42 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine