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Compound Detail

CHEMBL1329938

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Cc1csc2nc(CCNS(=O)(=O)c3cccs3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1329938
Phase Preclinical
Structure Type MOL
InChI Key RKSZOKZKZFTAAH-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
2.29
ALogP
6
HBA
1
HBD
63.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N3O2S3
MW 327.46
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -3.11

Activity Summary

EC50 7 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.73 5.224 1849.0 5
H4
CHEMBL1075452
 EC50 4.01 4.01 96795.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1849.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -
Unchecked EC50 = 2182.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Unchecked EC50 = 3069.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 13118.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 45856.0 nM 4.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 96795.0 nM 4.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine