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

CHEMBL4589727

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
OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589727
Phase Preclinical
Structure Type MOL
InChI Key KCDMVNDVQSGHAU-IWCJZZDYSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
1.05
ALogP
9
HBA
3
HBD
126.9
PSA (Ų)
0.50
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 C17H15N3O6
MW 357.32
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.83

Activity Summary

IC50 10 meas. best 6.68
EC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.68 6.68 210.0 1
K562
CHEMBL385
 IC50 6.38 6.38 420.0 1
BJ
CHEMBL614358
 IC50 6.28 6.28 520.0 1
U2OS
CHEMBL615023
 IC50 6.19 6.19 640.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.11 6.11 780.0 1
HL-60
CHEMBL383
 IC50 5.72 5.72 1920.0 1
HepG2
CHEMBL395
 IC50 5.17 5.17 6710.0 1
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9780.0 1
HCT-116
CHEMBL394
 IC50 4.97 4.945 10720.0 2
HeLa S3
CHEMBL4296436
 IC50 4.88 4.88 13140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 210.0 nM 6.68 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
K562 IC50 = 420.0 nM 6.38 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
BJ IC50 = 520.0 nM 6.28 Antiproliferative activity against human BJ cells after 3 days by MTS assay 30281308
U2OS IC50 = 640.0 nM 6.19 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
Hepatitis C virus EC50 = 780.0 nM 6.11 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
HL-60 IC50 = 1920.0 nM 5.72 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 30281308
HepG2 IC50 = 6710.0 nM 5.17 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 30281308
Unchecked IC50 = 9780.0 nM 5.01 Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... 30281308
HCT-116 IC50 = 10720.0 nM 4.97 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 30281308
HCT-116 IC50 = 12130.0 nM 4.92 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308
HeLa S3 IC50 = 13140.0 nM 4.88 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 30281308

Literature References

PubMed DOI Target Context # Activities
30281308 10.1021/acs.jmedchem.8b01258 Unchecked 2
30281308 10.1021/acs.jmedchem.8b01258 HCT-116 2
30281308 10.1021/acs.jmedchem.8b01258 Adenosine kinase 2
30281308 10.1021/acs.jmedchem.8b01258 Hepatitis C virus 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 CCRF-CEM 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