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Compound Detail

CHEMBL1387110

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Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1387110
Phase Preclinical
Structure Type MOL
InChI Key WVHBEUUJHVJCPR-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
5.47
ALogP
7
HBA
2
HBD
80.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N4OS3
MW 408.53
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -2.67

Activity Summary

EC50 5 meas. best 5.18
IC50 4 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta Lactamase
CHEMBL1293246
 IC50 5.41 5.41 3934.0 1
CHO
CHEMBL613853
 IC50 5.26 5.26 5514.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.23 5.23 5888.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.18 5.18 6668.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 5.17 5.17 6727.0 1
Unchecked
CHEMBL612545
 EC50 5.06 4.975 8630.0 2
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.72 4.72 19222.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta Lactamase IC50 = 3934.0 nM 5.41 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
CHO IC50 = 5514.0 nM 5.26 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Toll-like receptor 9 IC50 = 5888.0 nM 5.23 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Streptokinase A EC50 = 6668.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Protein-tyrosine kinase 2-beta IC50 = 6727.0 nM 5.17 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
Unchecked EC50 = 8630.0 nM 5.06 PUBCHEM_BIOASSAY: Counterscreen for Fluorescence in GFP-Spectra Wavelengths Caus... -
Unchecked EC50 = 12800.0 nM 4.89 PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... -
RNA-binding protein pos-1 EC50 = 19222.0 nM 4.72 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Data from ChEMBL 36 via Core Engine