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Compound Detail

CHEMBL4092250

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OC[C@H]1O[C@@H](n2c3ncnc(-c4cc5ccccc5o4)c3c3ccsc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092250
Phase Preclinical
Structure Type MOL
InChI Key MYRKHNINZYBJSJ-VXXKDZQQSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
2.67
ALogP
9
HBA
3
HBD
113.8
PSA (Ų)
0.41
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 C21H17N3O5S
MW 423.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness 0.18

Activity Summary

IC50 8 meas. best 4.83
EC50 2 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.69 5.27 2050.0 2
Unchecked
CHEMBL612545
 IC50 4.83 4.76 14910.0 2
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 15900.0 1
K562
CHEMBL385
 IC50 4.53 4.53 29680.0 1
U2OS
CHEMBL615023
 IC50 4.48 4.48 33110.0 1
MRC5
CHEMBL614181
 IC50 4.43 4.43 37530.0 1
BJ
CHEMBL614358
 IC50 4.43 4.43 36770.0 1
HCT-116
CHEMBL394
 IC50 4.33 4.33 47120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 2050.0 nM 5.69 Anti-HCV activity against Hepatitis C virus genotype 1b infected in human Huh7 r... 28221790
Hepatitis C virus EC50 = 14090.0 nM 4.85 Anti-HCV activity against Hepatitis C virus genotype 2a infected in human Huh7 r... 28221790
Unchecked IC50 = 14910.0 nM 4.83 Cytotoxicity against human K562-TAX cells assessed as cell growth inhibition aft... 28221790
CCRF-CEM IC50 = 15900.0 nM 4.8 Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... 28221790
Unchecked IC50 = 20570.0 nM 4.69 Cytotoxicity against mrp-1/mdr-1 overexpressing human CEM-DNR-bulk cells assesse... 28221790
K562 IC50 = 29680.0 nM 4.53 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 7... 28221790
U2OS IC50 = 33110.0 nM 4.48 Cytotoxicity against human U2OS cells assessed as cell growth inhibition after 7... 28221790
BJ IC50 = 36770.0 nM 4.43 Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... 28221790
MRC5 IC50 = 37530.0 nM 4.43 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 7... 28221790
HCT-116 IC50 = 47120.0 nM 4.33 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 28221790

Literature References

PubMed DOI Target Context # Activities
28221790 10.1021/acs.jmedchem.6b01766 Hepatitis C virus 2
28221790 10.1021/acs.jmedchem.6b01766 Unchecked 2
28221790 10.1021/acs.jmedchem.6b01766 HCT-116 2
28221790 10.1021/acs.jmedchem.6b01766 BJ 1
28221790 10.1021/acs.jmedchem.6b01766 MRC5 1
28221790 10.1021/acs.jmedchem.6b01766 K562 1
28221790 10.1021/acs.jmedchem.6b01766 U2OS 1
28221790 10.1021/acs.jmedchem.6b01766 HL-60 1
28221790 10.1021/acs.jmedchem.6b01766 HepG2 1
28221790 10.1021/acs.jmedchem.6b01766 HeLa S3 1
28221790 10.1021/acs.jmedchem.6b01766 CCRF-CEM 1
28221790 10.1021/acs.jmedchem.6b01766 A549 1
28221790 10.1021/acs.jmedchem.6b01766 Huh-7 1

Data from ChEMBL 36 via Core Engine