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Compound Detail

CHEMBL3126908

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Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126908
Phase Preclinical
Structure Type MOL
InChI Key LFLBEWVIWQOBAB-XKVFNRALSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
0.61
ALogP
8
HBA
3
HBD
113.8
PSA (Ų)
0.64
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 C16H17N3O5
MW 331.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.37

Activity Summary

IC50 13 meas. best 7.4
EC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.4 7.4 40.0 1
K562
CHEMBL385
 IC50 7.4 7.18 40.0 2
HCT-116
CHEMBL394
 IC50 7.4 7.4 40.0 2
Hepatitis C virus
CHEMBL379
 EC50 7.16 6.99 70.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 6.52 70.0 2
BJ
CHEMBL614358
 IC50 7.16 7.16 70.0 1
A549
CHEMBL392
 IC50 6.96 6.96 110.0 1
HL-60
CHEMBL383
 IC50 6.68 6.68 210.0 1
HepG2
CHEMBL395
 IC50 6.52 6.52 300.0 1
MRC5
CHEMBL614181
 IC50 6.21 6.21 610.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.41 4.41 38900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40.0 nM 7.4 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
HCT-116 IC50 = 40.0 nM 7.4 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 40.0 nM 7.4 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
CCRF-CEM IC50 = 40.0 nM 7.4 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 70.0 nM 7.16 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
BJ IC50 = 70.0 nM 7.16 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
A549 IC50 = 110.0 nM 6.96 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 110.0 nM 6.96 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
Hepatitis C virus EC50 = 150.0 nM 6.82 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
HL-60 IC50 = 210.0 nM 6.68 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
HepG2 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
MRC5 IC50 = 610.0 nM 6.21 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 1330.0 nM 5.88 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
Mycobacterium tuberculosis IC50 = 38900.0 nM 4.41 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 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 K562 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
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
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 CCRF-CEM 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
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1

Data from ChEMBL 36 via Core Engine