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

CHEMBL3127044

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
Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127044
Phase Preclinical
Structure Type MOL
InChI Key UQQQHAFXXLQKCR-UGKPPGOTSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
0.11
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14BrN3O4
MW 344.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.83

Activity Summary

IC50 9 meas. best 5.26
EC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.26 5.26 5550.0 1
HL-60
CHEMBL383
 IC50 5.14 5.14 7240.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.92 4.8 12010.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.86 4.86 13800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.82 4.82 15000.0 1
K562
CHEMBL385
 IC50 4.8 4.8 15800.0 1
HCT-116
CHEMBL394
 IC50 4.8 4.755 15700.0 2
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.68 4.68 20800.0 1
MRC5
CHEMBL614181
 IC50 4.61 4.61 24400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 5550.0 nM 5.26 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
HL-60 IC50 = 7240.0 nM 5.14 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
Hepatitis C virus EC50 = 12010.0 nM 4.92 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
NON-PROTEIN TARGET IC50 = 13800.0 nM 4.86 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
CCRF-CEM IC50 = 15000.0 nM 4.82 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
K562 IC50 = 15800.0 nM 4.8 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HCT-116 IC50 = 15700.0 nM 4.8 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 19600.0 nM 4.71 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
Hepatitis C virus EC50 = 20740.0 nM 4.68 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
Mycobacterium tuberculosis IC50 = 20800.0 nM 4.68 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620
MRC5 IC50 = 24400.0 nM 4.61 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Huh-7 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 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 HCT-116 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 A549 1
24397620 10.1021/jm4018948 BJ 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 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1

Data from ChEMBL 36 via Core Engine