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Compound Detail

CHEMBL3126874

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Nc1nc2c(c(-c3ccoc3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126874
Phase Preclinical
Structure Type MOL
InChI Key IBWIIJWJDZUXFO-IDTAVKCVSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
-0.82
ALogP
9
HBA
5
HBD
159.8
PSA (Ų)
0.41
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 C15H16N4O6
MW 348.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.94

Activity Summary

IC50 9 meas. best 4.97
EC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.97 4.895 10700.0 2
K562
CHEMBL385
 IC50 4.9 4.805 12500.0 2
HCT-116
CHEMBL394
 IC50 4.85 4.8 14200.0 2
CCRF-CEM
CHEMBL382
 IC50 4.75 4.75 17900.0 1
BJ
CHEMBL614358
 IC50 4.67 4.67 21500.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.59 4.49 25660.0 2
MRC5
CHEMBL614181
 IC50 4.07 4.07 86100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10700.0 nM 4.97 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 12500.0 nM 4.9 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HCT-116 IC50 = 14200.0 nM 4.85 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
CCRF-CEM IC50 = 17900.0 nM 4.75 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 17600.0 nM 4.75 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
K562 IC50 = 19600.0 nM 4.71 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 21500.0 nM 4.67 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 25660.0 nM 4.59 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
Hepatitis C virus EC50 = 40710.0 nM 4.39 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
MRC5 IC50 = 86100.0 nM 4.07 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 A549 1
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 Enterococcus faecalis 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 BJ 1

Data from ChEMBL 36 via Core Engine