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Compound Detail

CHEMBL3127046

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COc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127046
Phase Preclinical
Structure Type MOL
InChI Key MRVMGASWLJMVHK-WVSUBDOOSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
1.46
ALogP
9
HBA
3
HBD
123.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O6
MW 397.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness 0.60

Activity Summary

IC50 12 meas. best 5.35
EC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.58 5.285 2640.0 2
HL-60
CHEMBL383
 IC50 5.35 5.35 4470.0 1
CCRF-CEM
CHEMBL382
 IC50 5.27 5.27 5370.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.03 5.0 9240.0 2
K562
CHEMBL385
 IC50 4.88 4.78 13100.0 2
HCT-116
CHEMBL394
 IC50 4.86 4.85 13800.0 2
A549
CHEMBL392
 IC50 4.75 4.75 17700.0 1
BJ
CHEMBL614358
 IC50 4.65 4.65 22400.0 1
MRC5
CHEMBL614181
 IC50 4.18 4.18 65600.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.13 4.13 73500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 2640.0 nM 5.58 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
HL-60 IC50 = 4470.0 nM 5.35 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
CCRF-CEM IC50 = 5370.0 nM 5.27 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 9240.0 nM 5.03 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
Hepatitis C virus EC50 = 10230.0 nM 4.99 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
NON-PROTEIN TARGET IC50 = 10800.0 nM 4.97 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
K562 IC50 = 13100.0 nM 4.88 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HCT-116 IC50 = 13800.0 nM 4.86 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 14500.0 nM 4.84 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
A549 IC50 = 17700.0 nM 4.75 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 20900.0 nM 4.68 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 22400.0 nM 4.65 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 65600.0 nM 4.18 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
Mycobacterium tuberculosis IC50 = 73500.0 nM 4.13 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620

Literature References

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

Data from ChEMBL 36 via Core Engine