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Compound Detail

CHEMBL4470770

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Cn1ccc2c1c1c(-c3cc4ccccc4o3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470770
Phase Preclinical
Structure Type MOL
InChI Key FWPZKKWNAGQMCG-GFACEEGYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
1.95
ALogP
9
HBA
3
HBD
118.7
PSA (Ų)
0.41
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 C22H20N4O5
MW 420.43
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness 0.46

Activity Summary

IC50 7 meas. best 6.52
EC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.52 6.52 300.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.8 5.145 1600.0 2
CCRF-CEM
CHEMBL382
 IC50 4.78 4.78 16480.0 1
Unchecked
CHEMBL612545
 IC50 4.53 4.53 29330.0 2
U2OS
CHEMBL615023
 IC50 4.36 4.36 43890.0 1
HCT-116
CHEMBL394
 IC50 4.33 4.325 46200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 300.0 nM 6.52 Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 m... 30281308
Hepatitis C virus EC50 = 1600.0 nM 5.8 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
CCRF-CEM IC50 = 16480.0 nM 4.78 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
Unchecked IC50 = 29840.0 nM 4.53 Antiproliferative activity against human CEM-DNR-bulk cells after 3 days by MTS ... 30281308
Unchecked IC50 = 29330.0 nM 4.53 Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... 30281308
Hepatitis C virus EC50 = 32500.0 nM 4.49 Antiviral activity against Hepatitis C virus genotype 2a infected in human Huh-l... 30281308
U2OS IC50 = 43890.0 nM 4.36 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 46200.0 nM 4.33 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 47530.0 nM 4.32 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 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