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Compound Detail

CHEMBL4467186

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Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Basic Information

ChEMBL ID CHEMBL4467186
Phase Preclinical
Structure Type MOL
InChI Key FFIKXEFPABQZHN-QGMIFYJMSA-N
11
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
-0.16
ALogP
8
HBA
3
HBD
105.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O4
MW 318.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.59

Activity Summary

IC50 11 meas. best 6.68
EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
EC50 6.92 6.82 120.0 2
CCRF-CEM
CHEMBL382
IC50 6.68 6.68 210.0 1
HCT-116
CHEMBL394
IC50 6.48 6.48 330.0 2
K562
CHEMBL385
IC50 6.4 6.4 400.0 1
U2OS
CHEMBL615023
IC50 6.21 6.21 610.0 1
HepG2
CHEMBL395
IC50 5.95 5.95 1130.0 1
HeLa S3
CHEMBL4296436
IC50 5.92 5.92 1190.0 1
HL-60
CHEMBL383
IC50 5.82 5.82 1510.0 1
A549
CHEMBL392
IC50 5.68 5.68 2080.0 1
BJ
CHEMBL614358
IC50 5.41 5.41 3910.0 1
MRC5
CHEMBL614181
IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 120.0 nM 6.92 Antiviral activity against Hepatitis C virus genotype 2a infected in human Huh-l... 30281308
Hepatitis C virus EC50 = 190.0 nM 6.72 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
CCRF-CEM IC50 = 210.0 nM 6.68 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
HCT-116 IC50 = 330.0 nM 6.48 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 330.0 nM 6.48 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 30281308
K562 IC50 = 400.0 nM 6.4 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
U2OS IC50 = 610.0 nM 6.21 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
HepG2 IC50 = 1130.0 nM 5.95 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 30281308
HeLa S3 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 30281308
HL-60 IC50 = 1510.0 nM 5.82 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 30281308
A549 IC50 = 2080.0 nM 5.68 Antiproliferative activity against human A549 cells after 3 days by MTS assay 30281308
BJ IC50 = 3910.0 nM 5.41 Antiproliferative activity against human BJ cells after 3 days by MTS assay 30281308
MRC5 IC50 = 50000.0 nM 4.3 Antiproliferative activity against human MRC5 cells after 3 days by MTS assay 30281308

Literature References

Data from ChEMBL 36 via Core Engine