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

CHEMBL1424562

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
O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1

Basic Information

ChEMBL ID CHEMBL1424562
Phase Preclinical
Structure Type MOL
InChI Key WILVTSRBYJQXPP-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

363.9
MW (Da)
3.61
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.72
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 C15H10ClN3O2S2
MW 363.85
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.57

Activity Summary

EC50 8 meas. best 5.97
IC50 6 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
EC50 5.97 5.92 1062.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
IC50 5.94 5.43 1148.0 2
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.68 5.68 2111.0 1
CHO
CHEMBL613853
IC50 5.46 5.46 3463.0 1
Streptococcus
CHEMBL612313
EC50 5.42 5.42 3787.0 1
Unchecked
CHEMBL612545
EC50 5.37 5.215 4313.0 2
Protein RecA
CHEMBL1741171
EC50 5.23 5.23 5920.0 1
Toll-like receptor 9
CHEMBL5804
IC50 5.05 5.05 8822.0 1
Beta Lactamase
CHEMBL1293246
IC50 4.92 4.92 11892.0 1
H4
CHEMBL1075452
EC50 4.62 4.62 24034.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1062.0 nM 5.97 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Sphingosine 1-phosphate receptor 4 IC50 = 1148.0 nM 5.94 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Streptokinase A EC50 = 1337.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2111.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
CHO IC50 = 3463.0 nM 5.46 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Streptococcus EC50 = 3787.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 4313.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Protein RecA EC50 = 5920.0 nM 5.23 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 8702.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Toll-like receptor 9 IC50 = 8822.0 nM 5.05 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Sphingosine 1-phosphate receptor 4 IC50 = 12020.0 nM 4.92 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -
Beta Lactamase IC50 = 11892.0 nM 4.92 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
H4 EC50 = 24034.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine