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

CHEMBL1269812

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
Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269812
Phase Preclinical
Structure Type MOL
InChI Key TWVNSMOKOGLVNT-DNRKLUKYSA-N
15
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
-0.65
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.67
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 C12H15N3O4
MW 265.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.91

Activity Summary

IC50 21 meas. best 8.0
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 1
K562
CHEMBL385
 IC50 8.0 7.65 10.0 2
Enterovirus C
CHEMBL612462
 IC50 7.96 7.96 11.0 1
Hepatitis C virus
CHEMBL379
 EC50 7.7 7.7 20.0 2
HL-60
CHEMBL383
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.5 20.0 2
A549
CHEMBL392
 IC50 7.52 7.52 30.0 1
HCT-116
CHEMBL394
 IC50 7.52 7.37 30.0 2
dengue virus type 2
CHEMBL613966
 IC50 7.41 6.8933 39.0 3
HepG2
CHEMBL395
 IC50 7.22 7.22 60.0 1
BJ
CHEMBL614358
 IC50 7.16 7.16 70.0 1
MRC5
CHEMBL614181
 IC50 7.05 7.05 90.0 1
ADMET
CHEMBL612558
 IC50 6.65 6.33 224.0 2
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.52 6.52 300.0 2
Adenosine kinase
CHEMBL4105883
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 10.0 nM 8.0 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
CCRF-CEM IC50 = 10.0 nM 8.0 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
Enterovirus C IC50 = 11.0 nM 7.96 Antiviral activity against Poliovirus infected in human HeLaS3 cells assessed as... 20964406
Hepatitis C virus EC50 = 20.0 nM 7.7 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
HL-60 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
Hepatitis C virus EC50 = 20.0 nM 7.7 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
HCT-116 IC50 = 30.0 nM 7.52 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
A549 IC50 = 30.0 nM 7.52 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
dengue virus type 2 IC50 = 39.0 nM 7.41 Antiviral activity against Dengue virus type 2 in Vero cells assessed as inhibit... 20964406
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
K562 IC50 = 50.0 nM 7.3 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HepG2 IC50 = 60.0 nM 7.22 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
HCT-116 IC50 = 60.0 nM 7.22 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
dengue virus type 2 IC50 = 62.0 nM 7.21 Antiviral activity against Dengue virus type 2 in Vero cells assessed as inhibit... 20964406
BJ IC50 = 70.0 nM 7.16 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 90.0 nM 7.05 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
ADMET IC50 = 224.0 nM 6.65 Cytotoxicity against human HeLaS3 cells after 48 hrs by celltiter-glo assay 20964406
Mycobacterium tuberculosis IC50 = 300.0 nM 6.52 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620
Mycobacterium tuberculosis IC50 = 300.0 nM 6.52 Antimycobacterial activity against Mycobacterium bovis BCG assessed as inhibitio... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C3MD00232B Adenosine kinase 4
20964406 10.1021/jm100593s Enterovirus C 3
20964406 10.1021/jm100593s dengue virus type 2 3
20964406 10.1021/jm100593s ADMET 3
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Hepatitis C virus 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 Huh-7 2
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 A549 1
- 10.1039/C3MD00232B MRC5 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine