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Compound Detail

CHEMBL4476539

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CSc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476539
Phase Preclinical
Structure Type MOL
InChI Key BWMKJWSKHIGHNS-ORXWAGORSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
0.26
ALogP
9
HBA
3
HBD
105.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O4S
MW 350.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.26

Activity Summary

IC50 6 meas. best 4.74
EC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.22 4.995 5980.0 2
K562
CHEMBL385
 IC50 4.74 4.74 18030.0 1
CCRF-CEM
CHEMBL382
 IC50 4.59 4.59 25460.0 1
U2OS
CHEMBL615023
 IC50 4.56 4.56 27450.0 1
Unchecked
CHEMBL612545
 IC50 4.55 4.535 28240.0 2
HCT-116
CHEMBL394
 IC50 4.45 4.45 35930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 5980.0 nM 5.22 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
Hepatitis C virus EC50 = 17000.0 nM 4.77 Antiviral activity against Hepatitis C virus genotype 2a infected in human Huh-l... 30281308
K562 IC50 = 18030.0 nM 4.74 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
CCRF-CEM IC50 = 25460.0 nM 4.59 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
U2OS IC50 = 27450.0 nM 4.56 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
Unchecked IC50 = 28240.0 nM 4.55 Antiproliferative activity against human CEM-DNR-bulk cells after 3 days by MTS ... 30281308
Unchecked IC50 = 29980.0 nM 4.52 Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... 30281308
HCT-116 IC50 = 35930.0 nM 4.45 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308

Literature References

PubMed DOI Target Context # Activities
30281308 10.1021/acs.jmedchem.8b01258 Unchecked 2
30281308 10.1021/acs.jmedchem.8b01258 HCT-116 2
30281308 10.1021/acs.jmedchem.8b01258 Adenosine kinase 2
30281308 10.1021/acs.jmedchem.8b01258 Hepatitis C virus 2
30281308 10.1021/acs.jmedchem.8b01258 U2OS 1
30281308 10.1021/acs.jmedchem.8b01258 dengue virus type 2 1
30281308 10.1021/acs.jmedchem.8b01258 Human alphaherpesvirus 1 1
30281308 10.1021/acs.jmedchem.8b01258 Coxsackievirus B3 1
30281308 10.1021/acs.jmedchem.8b01258 Influenza A virus 1
30281308 10.1021/acs.jmedchem.8b01258 Human orthopneumovirus 1
30281308 10.1021/acs.jmedchem.8b01258 HeLa S3 1
30281308 10.1021/acs.jmedchem.8b01258 HepG2 1
30281308 10.1021/acs.jmedchem.8b01258 HL-60 1
30281308 10.1021/acs.jmedchem.8b01258 K562 1
30281308 10.1021/acs.jmedchem.8b01258 CCRF-CEM 1
30281308 10.1021/acs.jmedchem.8b01258 A549 1
30281308 10.1021/acs.jmedchem.8b01258 MRC5 1
30281308 10.1021/acs.jmedchem.8b01258 BJ 1
30281308 10.1021/acs.jmedchem.8b01258 HEp-2 1

Data from ChEMBL 36 via Core Engine