Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1991136

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(/N=C/c1ccc(N(C)C)cc1)C1=NS(=O)(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991136
Phase Preclinical
Structure Type MOL
InChI Key TZEJUXVSLJJQGJ-LDADJPATSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.17
ALogP
5
HBA
0
HBD
65.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O2S
MW 342.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.58

Activity Summary

EC50 5 meas. best 5.35
IC50 3 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Troponin, cardiac muscle
CHEMBL2095202
 EC50 5.35 5.35 4497.0 1
Beta-lactamase
CHEMBL1293244
 IC50 4.87 4.87 13370.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.83 4.83 14965.0 1
Unchecked
CHEMBL612545
 EC50 4.65 4.36 22487.0 2
Beta-lactamase
CHEMBL1293260
 IC50 4.64 4.64 22959.0 1
BJ
CHEMBL614358
 EC50 4.55 4.44 27933.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Troponin, cardiac muscle EC50 = 4497.0 nM 5.35 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Beta-lactamase IC50 = 13370.0 nM 4.87 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Beta Lactamase IC50 = 14965.0 nM 4.83 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Unchecked EC50 = 22487.0 nM 4.65 PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car... -
Beta-lactamase IC50 = 22959.0 nM 4.64 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
BJ EC50 = 27933.0 nM 4.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 46998.0 nM 4.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 84829.0 nM 4.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine