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Compound Detail

CHEMBL3126880

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O=c1[nH]cnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126880
Phase Preclinical
Structure Type MOL
InChI Key IHWZXBUKGDGXIX-SDBHATRESA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
-0.40
ALogP
8
HBA
4
HBD
133.7
PSA (Ų)
0.51
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 C15H15N3O6
MW 333.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.88

Activity Summary

IC50 7 meas. best 5.2
EC50 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.34 4.995 4540.0 2
HL-60
CHEMBL383
 IC50 5.2 5.2 6370.0 1
CCRF-CEM
CHEMBL382
 IC50 5.04 5.04 9030.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.91 10300.0 2
HepG2
CHEMBL395
 IC50 4.92 4.92 12100.0 1
K562
CHEMBL385
 IC50 4.9 4.87 12500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 4540.0 nM 5.34 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
HL-60 IC50 = 6370.0 nM 5.2 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
CCRF-CEM IC50 = 9030.0 nM 5.04 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 10300.0 nM 4.99 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
HepG2 IC50 = 12100.0 nM 4.92 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 12500.0 nM 4.9 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 14500.0 nM 4.84 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HCT-116 IC50 = 14800.0 nM 4.83 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
Hepatitis C virus EC50 = 22340.0 nM 4.65 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Hepatitis C virus 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 Huh-7 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 MRC5 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 Staphylococcus haemolyticus 1

Data from ChEMBL 36 via Core Engine