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

CHEMBL3127050

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
CSc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127050
Phase Preclinical
Structure Type MOL
InChI Key GGIFFZVMTUQJHC-XNIJJKJLSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
1.02
ALogP
9
HBA
3
HBD
113.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O5S
MW 363.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.59

Activity Summary

IC50 9 meas. best 7.4
EC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.4 7.2 40.0 2
K562
CHEMBL385
 IC50 7.22 6.355 60.0 2
A549
CHEMBL392
 IC50 6.55 6.55 280.0 1
HL-60
CHEMBL383
 IC50 6.44 6.44 360.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.33 5.33 4720.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.27 5390.0 1
CCRF-CEM
CHEMBL382
 IC50 4.85 4.85 14200.0 1
BJ
CHEMBL614358
 IC50 4.0 4.0 98800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40.0 nM 7.4 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 60.0 nM 7.22 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 100.0 nM 7.0 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
A549 IC50 = 280.0 nM 6.55 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
HL-60 IC50 = 360.0 nM 6.44 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 3250.0 nM 5.49 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
Hepatitis C virus EC50 = 4720.0 nM 5.33 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
NON-PROTEIN TARGET IC50 = 5390.0 nM 5.27 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
CCRF-CEM IC50 = 14200.0 nM 4.85 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
BJ IC50 = 98800.0 nM 4.0 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1
24397620 10.1021/jm4018948 Candida albicans 1
24397620 10.1021/jm4018948 Candida parapsilosis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 BJ 1

Data from ChEMBL 36 via Core Engine