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Compound Detail

CHEMBL3126898

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CNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126898
Phase Preclinical
Structure Type MOL
InChI Key VEMBQZKPZAZEFQ-MFYTUXHUSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-0.92
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.58
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 C12H16N4O4
MW 280.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.83

Activity Summary

IC50 7 meas. best 6.04
EC50 6 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 6.35 6.35 450.0 1
Leishmania infantum
CHEMBL612848
 EC50 6.31 5.6825 490.0 4
Hepatitis C virus
CHEMBL379
 EC50 6.09 6.09 820.0 1
K562
CHEMBL385
 IC50 6.04 6.04 920.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.31 4890.0 1
HL-60
CHEMBL383
 IC50 4.89 4.89 12800.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 4.43 4.43 37000.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.06 4.06 87100.0 1
BJ
CHEMBL614358
 IC50 4.04 4.04 91400.0 1
MRC5
CHEMBL614181
 IC50 4.01 4.01 97800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 450.0 nM 6.35 Antitrypanosomal activity against intracellular Trypanosoma cruzi Tulahuen amast... 35144125
Leishmania infantum EC50 = 490.0 nM 6.31 Antileishmanial activity against intracellular Leishmania infantum MHOM/MA(BE)/6... 35144125
Hepatitis C virus EC50 = 820.0 nM 6.09 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
K562 IC50 = 920.0 nM 6.04 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
Leishmania infantum EC50 = 2000.0 nM 5.7 Antileishmanial activity against extracellular Leishmania infantum EM3323-C14 PM... 35144125
Leishmania infantum EC50 = 2380.0 nM 5.62 Antileishmanial activity against extracellular Leishmania infantum M3323-C14 MIL... 35144125
NON-PROTEIN TARGET IC50 = 4890.0 nM 5.31 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
Leishmania infantum EC50 = 8000.0 nM 5.1 Antileishmanial activity against extracellular Leishmania infantum LEM3323-C14 p... 35144125
HL-60 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
Human betaherpesvirus 5 IC50 = 37000.0 nM 4.43 Inhibitory concentration against human cytomegalovirus (HCMV) in plaque reductio... 2846837
Mycobacterium tuberculosis IC50 = 87100.0 nM 4.06 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620
BJ IC50 = 91400.0 nM 4.04 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 97800.0 nM 4.01 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
35144125 10.1016/j.ejmech.2022.114165 ADMET 28
35144125 10.1016/j.ejmech.2022.114165 Trypanosoma cruzi 7
35144125 10.1016/j.ejmech.2022.114165 Leishmania infantum 4
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
2846837 10.1021/jm00119a006 Human betaherpesvirus 5 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
35144125 10.1016/j.ejmech.2022.114165 Macrophage 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
2846837 10.1021/jm00119a006 ADMET 1

Data from ChEMBL 36 via Core Engine