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Compound Detail

CHEMBL3126913

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Cc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126913
Phase Preclinical
Structure Type MOL
InChI Key RFJGNOSBJIXODN-DLVXIWMQSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
1.76
ALogP
8
HBA
3
HBD
113.8
PSA (Ų)
0.50
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 C20H19N3O5
MW 381.39
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.67

Activity Summary

IC50 5 meas. best 5.68
EC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.68 5.68 2100.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.17 4.785 6760.0 2
CCRF-CEM
CHEMBL382
 IC50 4.76 4.76 17300.0 1
K562
CHEMBL385
 IC50 4.71 4.71 19500.0 1
Leishmania infantum
CHEMBL612848
 EC50 4.69 4.69 20300.0 1
MRC5
CHEMBL614181
 IC50 4.07 4.07 84400.0 1
BJ
CHEMBL614358
 IC50 4.03 4.03 93900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 2100.0 nM 5.68 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620
Hepatitis C virus EC50 = 6760.0 nM 5.17 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
CCRF-CEM IC50 = 17300.0 nM 4.76 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
K562 IC50 = 19500.0 nM 4.71 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
Leishmania infantum EC50 = 20300.0 nM 4.69 Antileishmanial activity against intracellular Leishmania infantum MHOM/MA(BE)/6... 35533570
Hepatitis C virus EC50 = 40200.0 nM 4.4 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 24397620
MRC5 IC50 = 84400.0 nM 4.07 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 93900.0 nM 4.03 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 Hepatitis C virus 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 HepG2 1
35533570 10.1016/j.ejmech.2022.114367 MRC5 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 A549 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 MRC5 1

Data from ChEMBL 36 via Core Engine