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Compound Detail

CHEMBL4073630

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COc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073630
Phase Preclinical
Structure Type MOL
InChI Key JLZIHXZWEJXYKI-QYVSTXNMSA-N
11
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
0.27
ALogP
9
HBA
3
HBD
109.9
PSA (Ų)
0.63
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 C14H15N3O5S
MW 337.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.12

Activity Summary

IC50 11 meas. best 6.66
EC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.66 6.66 220.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.64 6.52 230.0 2
HeLa S3
CHEMBL4296436
 IC50 6.64 6.64 230.0 1
HL-60
CHEMBL383
 IC50 6.24 6.24 570.0 1
HCT-116
CHEMBL394
 IC50 6.21 6.2 610.0 2
U2OS
CHEMBL615023
 IC50 6.03 6.03 930.0 1
K562
CHEMBL385
 IC50 5.97 5.97 1060.0 1
A549
CHEMBL392
 IC50 5.91 5.91 1230.0 1
HepG2
CHEMBL395
 IC50 5.88 5.88 1330.0 1
BJ
CHEMBL614358
 IC50 5.13 5.13 7490.0 1
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 220.0 nM 6.66 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
Hepatitis C virus EC50 = 230.0 nM 6.64 Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r... 28221790
HeLa S3 IC50 = 230.0 nM 6.64 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
Hepatitis C virus EC50 = 400.0 nM 6.4 Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r... 28221790
HL-60 IC50 = 570.0 nM 6.24 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
HCT-116 IC50 = 610.0 nM 6.21 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
HCT-116 IC50 = 640.0 nM 6.19 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
U2OS IC50 = 930.0 nM 6.03 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
K562 IC50 = 1060.0 nM 5.97 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
A549 IC50 = 1230.0 nM 5.91 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7... 28221790
HepG2 IC50 = 1330.0 nM 5.88 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
BJ IC50 = 7490.0 nM 5.13 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
Unchecked IC50 = 11140.0 nM 4.95 Cytotoxicity against human K562-TAX cells assessed as cell growth inhibition aft... 28221790

Literature References

PubMed DOI Target Context # Activities
28221790 10.1021/acs.jmedchem.6b01766 CCRF-CEM 16
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 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