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Compound Detail

CHEMBL4078608

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CSc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078608
Phase Preclinical
Structure Type MOL
InChI Key GXYBXCPLWPFEHG-AKAIJSEGSA-N
12
Targets
15
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 -0.13

Activity Summary

IC50 13 meas. best 7.57
EC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.57 7.57 27.0 1
HCT-116
CHEMBL394
 IC50 7.3 7.175 50.0 2
Hepatitis C virus
CHEMBL379
 EC50 6.47 6.4 340.0 2
K562
CHEMBL385
 IC50 6.46 6.46 350.0 1
HepG2
CHEMBL395
 IC50 6.44 6.44 360.0 1
U2OS
CHEMBL615023
 IC50 6.34 6.34 460.0 1
HL-60
CHEMBL383
 IC50 6.29 6.29 510.0 1
A549
CHEMBL392
 IC50 6.18 6.18 660.0 1
HeLa S3
CHEMBL4296436
 IC50 6.14 6.14 720.0 1
BJ
CHEMBL614358
 IC50 5.9 5.9 1250.0 1
Unchecked
CHEMBL612545
 IC50 5.84 5.75 1460.0 2
MRC5
CHEMBL614181
 IC50 5.04 5.04 9010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 27.0 nM 7.57 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
HCT-116 IC50 = 50.0 nM 7.3 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790
HCT-116 IC50 = 90.0 nM 7.05 Cytotoxicity against p53 deficient human HCT116 cells assessed as cell growth in... 28221790
Hepatitis C virus EC50 = 340.0 nM 6.47 Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r... 28221790
K562 IC50 = 350.0 nM 6.46 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
HepG2 IC50 = 360.0 nM 6.44 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28221790
U2OS IC50 = 460.0 nM 6.34 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
Hepatitis C virus EC50 = 470.0 nM 6.33 Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r... 28221790
HL-60 IC50 = 510.0 nM 6.29 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28221790
A549 IC50 = 660.0 nM 6.18 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7... 28221790
HeLa S3 IC50 = 720.0 nM 6.14 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28221790
BJ IC50 = 1250.0 nM 5.9 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
Unchecked IC50 = 1460.0 nM 5.84 Cytotoxicity against mrp-1/mdr-1 overexpressing human CEM-DNR-bulk cells assesse... 28221790
Unchecked IC50 = 2200.0 nM 5.66 Cytotoxicity against human K562-TAX cells assessed as cell growth inhibition aft... 28221790
MRC5 IC50 = 9010.0 nM 5.04 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 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
28221790 10.1021/acs.jmedchem.6b01766 Adenosine kinase 1

Data from ChEMBL 36 via Core Engine