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

CHEMBL4450152

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
COc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450152
Phase Preclinical
Structure Type MOL
InChI Key SBJBGGKWJXWDJZ-PMXXHBEXSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
-0.46
ALogP
9
HBA
3
HBD
114.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O5
MW 334.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.48

Activity Summary

IC50 10 meas. best 6.44
EC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.05 6.8 90.0 2
HCT-116
CHEMBL394
 IC50 6.44 6.325 360.0 2
CCRF-CEM
CHEMBL382
 IC50 6.36 6.36 440.0 1
K562
CHEMBL385
 IC50 6.29 6.29 510.0 1
U2OS
CHEMBL615023
 IC50 5.89 5.89 1300.0 1
HL-60
CHEMBL383
 IC50 5.84 5.84 1440.0 1
HeLa S3
CHEMBL4296436
 IC50 5.82 5.82 1530.0 1
HepG2
CHEMBL395
 IC50 5.59 5.59 2590.0 1
BJ
CHEMBL614358
 IC50 5.35 5.35 4500.0 1
MRC5
CHEMBL614181
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 90.0 nM 7.05 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
Hepatitis C virus EC50 = 280.0 nM 6.55 Antiviral activity against Hepatitis C virus genotype 2a infected in human Huh-l... 30281308
HCT-116 IC50 = 360.0 nM 6.44 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308
CCRF-CEM IC50 = 440.0 nM 6.36 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
K562 IC50 = 510.0 nM 6.29 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 620.0 nM 6.21 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 30281308
U2OS IC50 = 1300.0 nM 5.89 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
HL-60 IC50 = 1440.0 nM 5.84 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 30281308
HeLa S3 IC50 = 1530.0 nM 5.82 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 30281308
HepG2 IC50 = 2590.0 nM 5.59 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 30281308
BJ IC50 = 4500.0 nM 5.35 Antiproliferative activity against human BJ cells after 3 days by MTS assay 30281308
MRC5 IC50 = 50000.0 nM 4.3 Antiproliferative activity against human MRC5 cells after 3 days by MTS assay 30281308

Literature References

PubMed DOI Target Context # Activities
30281308 10.1021/acs.jmedchem.8b01258 CCRF-CEM 15
30281308 10.1021/acs.jmedchem.8b01258 Unchecked 2
30281308 10.1021/acs.jmedchem.8b01258 HCT-116 2
30281308 10.1021/acs.jmedchem.8b01258 Hepatitis C virus 2
30281308 10.1021/acs.jmedchem.8b01258 Adenosine kinase 2
30281308 10.1021/acs.jmedchem.8b01258 U2OS 1
30281308 10.1021/acs.jmedchem.8b01258 dengue virus type 2 1
30281308 10.1021/acs.jmedchem.8b01258 Human alphaherpesvirus 1 1
30281308 10.1021/acs.jmedchem.8b01258 Coxsackievirus B3 1
30281308 10.1021/acs.jmedchem.8b01258 Influenza A virus 1
30281308 10.1021/acs.jmedchem.8b01258 Human orthopneumovirus 1
30281308 10.1021/acs.jmedchem.8b01258 HeLa S3 1
30281308 10.1021/acs.jmedchem.8b01258 HepG2 1
30281308 10.1021/acs.jmedchem.8b01258 HL-60 1
30281308 10.1021/acs.jmedchem.8b01258 K562 1
30281308 10.1021/acs.jmedchem.8b01258 A549 1
30281308 10.1021/acs.jmedchem.8b01258 MRC5 1
30281308 10.1021/acs.jmedchem.8b01258 BJ 1
30281308 10.1021/acs.jmedchem.8b01258 HEp-2 1

Data from ChEMBL 36 via Core Engine