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Compound Detail

CHEMBL3126911

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Cc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126911
Phase Preclinical
Structure Type MOL
InChI Key UCSAHRZFGUDEPF-XKVFNRALSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
1.08
ALogP
8
HBA
3
HBD
100.6
PSA (Ų)
0.66
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 C16H17N3O4S
MW 347.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.06

Activity Summary

IC50 11 meas. best 6.5
EC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.5 5.88 320.0 2
HL-60
CHEMBL383
 IC50 6.46 6.46 350.0 1
HCT-116
CHEMBL394
 IC50 6.34 6.09 460.0 2
Hepatitis C virus
CHEMBL379
 EC50 5.35 5.35 4470.0 1
HepG2
CHEMBL395
 IC50 5.33 5.33 4720.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 4.955 8560.0 2
CCRF-CEM
CHEMBL382
 IC50 4.95 4.95 11200.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.73 4.73 18500.0 1
BJ
CHEMBL614358
 IC50 4.01 4.01 96900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 320.0 nM 6.5 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HL-60 IC50 = 350.0 nM 6.46 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
HCT-116 IC50 = 460.0 nM 6.34 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 1430.0 nM 5.84 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
Hepatitis C virus EC50 = 4470.0 nM 5.35 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
HepG2 IC50 = 4720.0 nM 5.33 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 5550.0 nM 5.26 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
NON-PROTEIN TARGET IC50 = 8560.0 nM 5.07 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
CCRF-CEM IC50 = 11200.0 nM 4.95 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 14300.0 nM 4.84 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
Mycobacterium tuberculosis IC50 = 18500.0 nM 4.73 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620
BJ IC50 = 96900.0 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 Huh-7 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 HCT-116 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 MRC5 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 Mycobacterium tuberculosis 1
35533570 10.1016/j.ejmech.2022.114367 MRC5 1

Data from ChEMBL 36 via Core Engine