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Compound Detail

CHEMBL3127047

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C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(OC)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127047
Phase Preclinical
Structure Type MOL
InChI Key KTJFLNFYJMEEEZ-IDTAVKCVSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
-0.97
ALogP
8
HBA
3
HBD
109.9
PSA (Ų)
0.63
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 C14H15N3O5
MW 305.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.52

Activity Summary

IC50 10 meas. best 6.72
EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.75 6.75 180.0 1
HL-60
CHEMBL383
 IC50 6.72 6.72 190.0 1
K562
CHEMBL385
 IC50 6.52 6.47 300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.76 5.61 1730.0 2
HCT-116
CHEMBL394
 IC50 5.39 5.34 4060.0 2
A549
CHEMBL392
 IC50 5.09 5.09 8160.0 1
HepG2
CHEMBL395
 IC50 4.9 4.9 12700.0 1
BJ
CHEMBL614358
 IC50 4.01 4.01 98400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 180.0 nM 6.75 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
HL-60 IC50 = 190.0 nM 6.72 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 300.0 nM 6.52 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 380.0 nM 6.42 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
NON-PROTEIN TARGET IC50 = 1730.0 nM 5.76 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
NON-PROTEIN TARGET IC50 = 3490.0 nM 5.46 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 4060.0 nM 5.39 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 5140.0 nM 5.29 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
A549 IC50 = 8160.0 nM 5.09 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
HepG2 IC50 = 12700.0 nM 4.9 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
BJ IC50 = 98400.0 nM 4.01 Cytostatic activity against human BJ 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 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Huh-7 2
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 MRC5 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 BJ 1

Data from ChEMBL 36 via Core Engine