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Compound Detail

CHEMBL4097585

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Nc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097585
Phase Preclinical
Structure Type MOL
InChI Key LAVLZYWRNNJKOB-HTVVRFAVSA-N
12
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
-0.16
ALogP
9
HBA
4
HBD
126.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4O4S
MW 322.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.21

Activity Summary

IC50 13 meas. best 6.51
EC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.51 6.51 310.0 1
HepG2
CHEMBL395
 IC50 6.25 6.25 560.0 1
HeLa S3
CHEMBL4296436
 IC50 5.81 5.81 1540.0 1
U2OS
CHEMBL615023
 IC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 IC50 5.37 5.095 4280.0 2
HCT-116
CHEMBL394
 IC50 5.36 5.315 4370.0 2
Hepatitis C virus
CHEMBL379
 EC50 5.3 5.085 5020.0 2
CCRF-CEM
CHEMBL382
 IC50 5.21 5.21 6220.0 1
K562
CHEMBL385
 IC50 5.21 5.21 6160.0 1
A549
CHEMBL392
 IC50 4.92 4.92 11900.0 1
BJ
CHEMBL614358
 IC50 4.78 4.78 16780.0 1
MRC5
CHEMBL614181
 IC50 4.52 4.52 30290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 310.0 nM 6.51 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
HepG2 IC50 = 560.0 nM 6.25 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
HeLa S3 IC50 = 1540.0 nM 5.81 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
U2OS IC50 = 2500.0 nM 5.6 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
Unchecked IC50 = 4280.0 nM 5.37 Cytotoxicity against human K562-TAX cells assessed as cell growth inhibition aft... 28221790
HCT-116 IC50 = 4370.0 nM 5.36 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
Hepatitis C virus EC50 = 5020.0 nM 5.3 Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r... 28221790
HCT-116 IC50 = 5390.0 nM 5.27 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
K562 IC50 = 6160.0 nM 5.21 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
CCRF-CEM IC50 = 6220.0 nM 5.21 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
A549 IC50 = 11900.0 nM 4.92 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7... 28221790
Hepatitis C virus EC50 = 13480.0 nM 4.87 Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r... 28221790
Unchecked IC50 = 15200.0 nM 4.82 Cytotoxicity against mrp-1/mdr-1 overexpressing human CEM-DNR-bulk cells assesse... 28221790
BJ IC50 = 16780.0 nM 4.78 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
MRC5 IC50 = 30290.0 nM 4.52 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 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 CCRF-CEM 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