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Compound Detail

CHEMBL1720448

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Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1720448
Phase Preclinical
Structure Type MOL
InChI Key QPKGRLIYJGBKJL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.55
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.84
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 C17H22N4O3S2
MW 394.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.61

Activity Summary

EC50 9 meas. best 6.42
IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human respirovirus 3
CHEMBL613126
 EC50 6.42 6.42 379.0 1
Unchecked
CHEMBL612545
 EC50 6.23 5.482 589.0 5
dengue virus type 2
CHEMBL613966
 EC50 6.07 6.07 850.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.87 5.87 1363.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 5.87 5.87 1360.0 1
Major prion protein
CHEMBL4869
 IC50 5.54 5.54 2873.0 1
Hepatocyte
CHEMBL613690
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2000.0 mL.min-1.kg-1 Rattus norvegicus
CL 10000.0 mL.min-1.kg-1 Rattus norvegicus
F 0.6 % Rattus norvegicus
MRT 0.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human respirovirus 3 EC50 = 379.0 nM 6.42 Antiviral activity against Human parainfluenza virus 3 JS infected in human A549... 39136957
Unchecked EC50 = 589.0 nM 6.23 Inhibition of STT3A/STT3B mediated N-linked glycosylation in human H1-HeLa cells... 39136957
dengue virus type 2 EC50 = 850.0 nM 6.07 Antiviral activity against DENV2 infected in HEK293 cells assessed as reduction ... 31128447
Human coronavirus 229E EC50 = 1360.0 nM 5.87 Antiviral activity against Human coronavirus 229E infected in human MRC5 cells a... 39136957
SARS-CoV-2 EC50 = 1363.0 nM 5.87 Antiviral activity against SARS-CoV-2 infected in human A549 cells assessed as r... 39136957
Major prion protein IC50 = 2873.0 nM 5.54 PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to... -
Unchecked EC50 = 3280.0 nM 5.48 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked EC50 = 4670.0 nM 5.33 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Unchecked EC50 = 6420.0 nM 5.19 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 6600.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Hepatocyte IC50 = 20000.0 nM 4.7 Cytotoxicity against human Hepatocyte cultured as 3D spheroids incubated for 14 ... 39136957

Literature References

PubMed DOI Target Context # Activities
39136957 10.1021/acs.jmedchem.4c01402 ADMET 7
31128447 10.1016/j.ejmech.2019.05.010 dengue virus type 2 1
39136957 10.1021/acs.jmedchem.4c01402 Unchecked 1
39136957 10.1021/acs.jmedchem.4c01402 Human respirovirus 3 1
39136957 10.1021/acs.jmedchem.4c01402 Human coronavirus 229E 1
39136957 10.1021/acs.jmedchem.4c01402 SARS-CoV-2 1
39136957 10.1021/acs.jmedchem.4c01402 Hepatocyte 1

Data from ChEMBL 36 via Core Engine