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

CHEMBL4100457

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
CSc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100457
Phase Preclinical
Structure Type MOL
InChI Key VVTCIGWZJANTDX-QYVSTXNMSA-N
11
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
0.98
ALogP
9
HBA
3
HBD
100.6
PSA (Ų)
0.48
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 C14H15N3O4S2
MW 353.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.02

Activity Summary

IC50 11 meas. best 6.7
EC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.89 6.495 130.0 2
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.635 200.0 2
HeLa S3
CHEMBL4296436
 IC50 6.52 6.52 300.0 1
U2OS
CHEMBL615023
 IC50 6.46 6.46 350.0 1
K562
CHEMBL385
 IC50 6.29 6.29 510.0 1
HepG2
CHEMBL395
 IC50 6.17 6.17 680.0 1
A549
CHEMBL392
 IC50 6.1 6.1 800.0 1
HL-60
CHEMBL383
 IC50 6.07 6.07 860.0 1
BJ
CHEMBL614358
 IC50 5.16 5.16 6900.0 1
MRC5
CHEMBL614181
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 130.0 nM 6.89 Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r... 28221790
HCT-116 IC50 = 200.0 nM 6.7 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
CCRF-CEM IC50 = 200.0 nM 6.7 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
HCT-116 IC50 = 270.0 nM 6.57 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
HeLa S3 IC50 = 300.0 nM 6.52 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
U2OS IC50 = 350.0 nM 6.46 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
K562 IC50 = 510.0 nM 6.29 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
HepG2 IC50 = 680.0 nM 6.17 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
Hepatitis C virus EC50 = 800.0 nM 6.1 Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r... 28221790
A549 IC50 = 800.0 nM 6.1 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7... 28221790
HL-60 IC50 = 860.0 nM 6.07 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
BJ IC50 = 6900.0 nM 5.16 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
MRC5 IC50 = 46000.0 nM 4.34 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7... 28221790

Literature References

PubMed DOI Target Context # Activities
28221790 10.1021/acs.jmedchem.6b01766 CCRF-CEM 16
28221790 10.1021/acs.jmedchem.6b01766 ADMET 8
28221790 10.1021/acs.jmedchem.6b01766 Hepatitis C virus 2
28221790 10.1021/acs.jmedchem.6b01766 Unchecked 2
28221790 10.1021/acs.jmedchem.6b01766 HCT-116 2
28221790 10.1021/acs.jmedchem.6b01766 Adenosine kinase 1
28221790 10.1021/acs.jmedchem.6b01766 BJ 1
28221790 10.1021/acs.jmedchem.6b01766 MRC5 1
28221790 10.1021/acs.jmedchem.6b01766 K562 1
28221790 10.1021/acs.jmedchem.6b01766 U2OS 1
28221790 10.1021/acs.jmedchem.6b01766 HL-60 1
28221790 10.1021/acs.jmedchem.6b01766 HepG2 1
28221790 10.1021/acs.jmedchem.6b01766 HeLa S3 1
28221790 10.1021/acs.jmedchem.6b01766 A549 1
28221790 10.1021/acs.jmedchem.6b01766 Huh-7 1

Data from ChEMBL 36 via Core Engine