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Compound Detail

CHEMBL3126871

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COc1nc(N)nc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126871
Phase Preclinical
Structure Type MOL
InChI Key ICFJMAAHCYXRKS-NVQRDWNXSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
1.05
ALogP
10
HBA
4
HBD
149.0
PSA (Ų)
0.39
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 C20H20N4O6
MW 412.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.58

Activity Summary

IC50 6 meas. best 4.9
EC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.05 4.865 8980.0 2
CCRF-CEM
CHEMBL382
 IC50 4.9 4.9 12700.0 1
K562
CHEMBL385
 IC50 4.84 4.825 14600.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.78 4.78 16700.0 1
MRC5
CHEMBL614181
 IC50 4.64 4.64 22700.0 1
BJ
CHEMBL614358
 IC50 4.59 4.59 25600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 8980.0 nM 5.05 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
CCRF-CEM IC50 = 12700.0 nM 4.9 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
K562 IC50 = 14600.0 nM 4.84 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 15500.0 nM 4.81 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
NON-PROTEIN TARGET IC50 = 16700.0 nM 4.78 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 20660.0 nM 4.68 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
MRC5 IC50 = 22700.0 nM 4.64 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 25600.0 nM 4.59 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620

Literature References

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

Data from ChEMBL 36 via Core Engine