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Compound Detail

CHEMBL3127055

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

Basic Information

ChEMBL ID CHEMBL3127055
Phase Preclinical
Structure Type MOL
InChI Key WEBLFXIHRZNYFT-IDTAVKCVSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
-0.25
ALogP
8
HBA
3
HBD
100.6
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 C14H15N3O4S
MW 321.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.38

Activity Summary

IC50 9 meas. best 7.52
EC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.52 7.34 30.0 2
HCT-116
CHEMBL394
 IC50 7.52 7.285 30.0 2
HL-60
CHEMBL383
 IC50 7.3 7.3 50.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.96 110.0 2
A549
CHEMBL392
 IC50 6.85 6.85 140.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.68 6.68 210.0 1
BJ
CHEMBL614358
 IC50 4.16 4.16 68600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 30.0 nM 7.52 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 30.0 nM 7.52 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HL-60 IC50 = 50.0 nM 7.3 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 70.0 nM 7.16 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HCT-116 IC50 = 90.0 nM 7.05 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
A549 IC50 = 140.0 nM 6.85 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 210.0 nM 6.68 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
BJ IC50 = 68600.0 nM 4.16 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 CCRF-CEM 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 MRC5 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 BJ 1

Data from ChEMBL 36 via Core Engine