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

CHEMBL3127058

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
CNc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127058
Phase Preclinical
Structure Type MOL
InChI Key BJQCSEZAUVKMKC-XNIJJKJLSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
0.34
ALogP
9
HBA
4
HBD
125.8
PSA (Ų)
0.53
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 C16H18N4O5
MW 346.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.33

Activity Summary

IC50 11 meas. best 6.75
EC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.22 7.035 60.0 2
CCRF-CEM
CHEMBL382
 IC50 6.75 6.75 180.0 1
K562
CHEMBL385
 IC50 6.66 5.74 220.0 2
HCT-116
CHEMBL394
 IC50 6.64 6.5 230.0 2
HL-60
CHEMBL383
 IC50 6.21 6.21 620.0 1
HepG2
CHEMBL395
 IC50 6.07 6.07 850.0 1
A549
CHEMBL392
 IC50 5.59 5.59 2570.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.3 5.3 5000.0 1
BJ
CHEMBL614358
 IC50 5.3 5.3 5040.0 1
MRC5
CHEMBL614181
 IC50 4.04 4.04 90800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 60.0 nM 7.22 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
Hepatitis C virus EC50 = 140.0 nM 6.85 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
CCRF-CEM IC50 = 180.0 nM 6.75 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
K562 IC50 = 220.0 nM 6.66 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 230.0 nM 6.64 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 440.0 nM 6.36 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
HL-60 IC50 = 620.0 nM 6.21 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
HepG2 IC50 = 850.0 nM 6.07 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
A549 IC50 = 2570.0 nM 5.59 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 5040.0 nM 5.3 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 15100.0 nM 4.82 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
MRC5 IC50 = 90800.0 nM 4.04 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 CCRF-CEM 8
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1
24397620 10.1021/jm4018948 Candida albicans 1
24397620 10.1021/jm4018948 Candida parapsilosis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 BJ 1
24397620 10.1021/jm4018948 MRC5 1

Data from ChEMBL 36 via Core Engine