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Compound Detail

CHEMBL4438098

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OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438098
Phase Preclinical
Structure Type MOL
InChI Key NYSJTIZDAYZWAX-HAXDFEGKSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
2.20
ALogP
9
HBA
3
HBD
126.9
PSA (Ų)
0.42
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 C21H17N3O6
MW 407.38
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness 0.57

Activity Summary

IC50 10 meas. best 6.47
EC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.47 6.47 336.0 1
HepG2
CHEMBL395
 IC50 5.55 5.55 2830.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.27 5.27 5340.0 1
CCRF-CEM
CHEMBL382
 IC50 4.85 4.85 14070.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.52 24330.0 2
U2OS
CHEMBL615023
 IC50 4.42 4.42 37800.0 1
K562
CHEMBL385
 IC50 4.4 4.4 39590.0 1
HCT-116
CHEMBL394
 IC50 4.33 4.32 46450.0 2
A549
CHEMBL392
 IC50 4.31 4.31 49290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 336.0 nM 6.47 Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 m... 30281308
HepG2 IC50 = 2830.0 nM 5.55 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 30281308
Hepatitis C virus EC50 = 5340.0 nM 5.27 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
CCRF-CEM IC50 = 14070.0 nM 4.85 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
Unchecked IC50 = 24330.0 nM 4.61 Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... 30281308
Unchecked IC50 = 37120.0 nM 4.43 Antiproliferative activity against human CEM-DNR-bulk cells after 3 days by MTS ... 30281308
U2OS IC50 = 37800.0 nM 4.42 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
K562 IC50 = 39590.0 nM 4.4 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 46450.0 nM 4.33 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 30281308
A549 IC50 = 49290.0 nM 4.31 Antiproliferative activity against human A549 cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 48800.0 nM 4.31 Antiproliferative activity against human HCT116 cells after 3 days by MTS 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