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Compound Detail

CHEMBL4096628

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COc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096628
Phase Preclinical
Structure Type MOL
InChI Key YTDGCWPJVIDMSG-AKAIJSEGSA-N
12
Targets
15
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 0.01

Activity Summary

IC50 13 meas. best 6.96
EC50 2 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.96 6.96 110.0 1
CCRF-CEM
CHEMBL382
 IC50 6.89 6.89 130.0 1
HCT-116
CHEMBL394
 IC50 6.89 6.89 130.0 2
HepG2
CHEMBL395
 IC50 6.82 6.82 150.0 1
K562
CHEMBL385
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 6.66 6.66 220.0 1
BJ
CHEMBL614358
 IC50 6.4 6.4 400.0 1
U2OS
CHEMBL615023
 IC50 6.34 6.34 460.0 1
HeLa S3
CHEMBL4296436
 IC50 6.05 6.05 900.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.02 5.42 950.0 2
Unchecked
CHEMBL612545
 IC50 5.39 4.8 4050.0 2
MRC5
CHEMBL614181
 IC50 4.6 4.6 25170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 110.0 nM 6.96 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
HCT-116 IC50 = 130.0 nM 6.89 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
HCT-116 IC50 = 130.0 nM 6.89 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
CCRF-CEM IC50 = 130.0 nM 6.89 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
HepG2 IC50 = 150.0 nM 6.82 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
K562 IC50 = 200.0 nM 6.7 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
A549 IC50 = 220.0 nM 6.66 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7... 28221790
BJ IC50 = 400.0 nM 6.4 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
U2OS IC50 = 460.0 nM 6.34 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
HeLa S3 IC50 = 900.0 nM 6.05 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
Hepatitis C virus EC50 = 950.0 nM 6.02 Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r... 28221790
Unchecked IC50 = 4050.0 nM 5.39 Cytotoxicity against human K562-TAX cells assessed as cell growth inhibition aft... 28221790
Hepatitis C virus EC50 = 15000.0 nM 4.82 Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r... 28221790
MRC5 IC50 = 25170.0 nM 4.6 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7... 28221790
Unchecked IC50 = 61750.0 nM 4.21 Cytotoxicity against mrp-1/mdr-1 overexpressing human CEM-DNR-bulk cells assesse... 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