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Compound Detail

CHEMBL3126906

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CN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126906
Phase Preclinical
Structure Type MOL
InChI Key CYLYFNNDWSNWPM-VWMGYNLJSA-N
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
-0.89
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N4O4
MW 294.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.56

Activity Summary

IC50 13 meas. best 6.2
EC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.57 6.29 270.0 2
CCRF-CEM
CHEMBL382
 IC50 6.2 6.2 630.0 1
HL-60
CHEMBL383
 IC50 6.06 6.06 870.0 1
K562
CHEMBL385
 IC50 6.05 5.665 890.0 2
Human betaherpesvirus 5
CHEMBL371
 IC50 5.92 5.92 1200.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.78 5.78 1650.0 1
HepG2
CHEMBL395
 IC50 5.74 5.74 1810.0 1
HFF
CHEMBL614071
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.275 2600.0 2
HCT-116
CHEMBL394
 IC50 5.29 5.015 5090.0 2
BJ
CHEMBL614358
 IC50 5.28 5.28 5300.0 1
MRC5
CHEMBL614181
 IC50 4.24 4.24 58200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 270.0 nM 6.57 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
CCRF-CEM IC50 = 630.0 nM 6.2 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
HL-60 IC50 = 870.0 nM 6.06 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 890.0 nM 6.05 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
Hepatitis C virus EC50 = 970.0 nM 6.01 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
Human betaherpesvirus 5 IC50 = 1200.0 nM 5.92 Inhibitory concentration against human cytomegalovirus (HCMV) in plaque reductio... 2846837
Trypanosoma cruzi EC50 = 1650.0 nM 5.78 Antitrypanosomal activity against intracellular Trypanosoma cruzi Tulahuen amast... 35144125
HepG2 IC50 = 1810.0 nM 5.74 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
HFF IC50 = 2000.0 nM 5.7 Cytotoxicity against uninfected human foreskin fibroblast(HFF cells) 2846837
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 5090.0 nM 5.29 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
BJ IC50 = 5300.0 nM 5.28 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
K562 IC50 = 5280.0 nM 5.28 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 10600.0 nM 4.97 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
HCT-116 IC50 = 18400.0 nM 4.74 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 58200.0 nM 4.24 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Hepatitis C virus 2
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 Huh-7 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 BJ 1
24397620 10.1021/jm4018948 HepG2 1
2846837 10.1021/jm00119a006 Human betaherpesvirus 5 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 A549 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
35144125 10.1016/j.ejmech.2022.114165 Macrophage 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
2846837 10.1021/jm00119a006 ADMET 1

Data from ChEMBL 36 via Core Engine