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Compound Detail

CHEMBL4567695

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CSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567695
Phase Preclinical
Structure Type MOL
InChI Key UZNOKGGVHLKRMJ-PMXXHBEXSA-N
11
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
0.26
ALogP
9
HBA
3
HBD
105.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O4S
MW 350.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.35

Activity Summary

IC50 11 meas. best 6.8
EC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.4 7.145 40.0 2
OCI-AML2
CHEMBL2366220
 IC50 6.8 6.8 160.0 1
HCT-116
CHEMBL394
 IC50 6.52 6.47 300.0 2
CCRF-CEM
CHEMBL382
 IC50 6.47 6.47 340.0 1
K562
CHEMBL385
 IC50 6.41 6.41 390.0 1
HL-60
CHEMBL383
 IC50 6.24 6.24 580.0 1
HeLa S3
CHEMBL4296436
 IC50 5.87 5.87 1360.0 1
U2OS
CHEMBL615023
 IC50 5.85 5.85 1410.0 1
HepG2
CHEMBL395
 IC50 5.82 5.82 1530.0 1
BJ
CHEMBL614358
 IC50 5.29 5.29 5160.0 1
Unchecked
CHEMBL612545
 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 = 40.0 nM 7.4 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... 30281308
Hepatitis C virus EC50 = 130.0 nM 6.89 Antiviral activity against Hepatitis C virus genotype 2a infected in human Huh-l... 30281308
OCI-AML2 IC50 = 160.0 nM 6.8 Mitochondrial toxicity in human OCI-AML2 cells assessed as reduction in oxidativ... 30281308
HCT-116 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308
CCRF-CEM IC50 = 340.0 nM 6.47 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
HCT-116 IC50 = 380.0 nM 6.42 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 30281308
K562 IC50 = 390.0 nM 6.41 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
HL-60 IC50 = 580.0 nM 6.24 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 30281308
HeLa S3 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 30281308
U2OS IC50 = 1410.0 nM 5.85 Antiproliferative activity against human U2OS cells after 3 days by MTS assay 30281308
HepG2 IC50 = 1530.0 nM 5.82 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 30281308
BJ IC50 = 5160.0 nM 5.29 Antiproliferative activity against human BJ cells after 3 days by MTS assay 30281308
Unchecked IC50 = 50000.0 nM 4.3 Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... 30281308

Literature References

PubMed DOI Target Context # Activities
30281308 10.1021/acs.jmedchem.8b01258 CCRF-CEM 15
30281308 10.1021/acs.jmedchem.8b01258 ADMET 8
30281308 10.1021/acs.jmedchem.8b01258 No relevant target 5
30281308 10.1021/acs.jmedchem.8b01258 Unchecked 2
30281308 10.1021/acs.jmedchem.8b01258 HCT-116 2
30281308 10.1021/acs.jmedchem.8b01258 Hepatitis C virus 2
30281308 10.1021/acs.jmedchem.8b01258 Adenosine kinase 2
30281308 10.1021/acs.jmedchem.8b01258 HL-60 1
30281308 10.1021/acs.jmedchem.8b01258 dengue virus type 2 1
30281308 10.1021/acs.jmedchem.8b01258 Coxsackievirus B3 1
30281308 10.1021/acs.jmedchem.8b01258 Influenza A virus 1
30281308 10.1021/acs.jmedchem.8b01258 Human orthopneumovirus 1
30281308 10.1021/acs.jmedchem.8b01258 OCI-AML2 1
30281308 10.1021/acs.jmedchem.8b01258 HeLa S3 1
30281308 10.1021/acs.jmedchem.8b01258 HepG2 1
30281308 10.1021/acs.jmedchem.8b01258 U2OS 1
30281308 10.1021/acs.jmedchem.8b01258 K562 1
30281308 10.1021/acs.jmedchem.8b01258 A549 1
30281308 10.1021/acs.jmedchem.8b01258 MRC5 1
30281308 10.1021/acs.jmedchem.8b01258 BJ 1

Data from ChEMBL 36 via Core Engine