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Compound Detail

CHEMBL4281923

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OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cccs4)ncnc32)[C@@H](F)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281923
Phase Preclinical
Structure Type MOL
InChI Key XAMXPVYEZXUJJX-AHAHFWPDSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
3.56
ALogP
7
HBA
2
HBD
80.4
PSA (Ų)
0.53
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 C19H15ClFN3O3S
MW 419.87
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

IC50 6 meas. best 4.74
EC50 4 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.6 5.23 2500.0 2
Respiratory syncytial virus
CHEMBL612679
 EC50 5.28 5.28 5200.0 1
CCRF-CEM
CHEMBL382
 IC50 4.74 4.74 18400.0 1
CEM-DNR
CHEMBL614547
 IC50 4.59 4.59 25800.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.56 27000.0 2
K562
CHEMBL385
 IC50 4.55 4.55 28100.0 1
dengue virus type 2
CHEMBL613966
 EC50 4.55 4.55 27900.0 1
BJ
CHEMBL614358
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 2500.0 nM 5.6 Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... 30108897
Respiratory syncytial virus EC50 = 5200.0 nM 5.28 Antiviral activity against human RSV A2 infected in human Hep2 cells assessed as... 30108897
Hepatitis C virus EC50 = 13900.0 nM 4.86 Antiviral activity against HCV genotype 2a infected in human Hep2 replicon cells... 30108897
CCRF-CEM IC50 = 18400.0 nM 4.74 Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay 30108897
CEM-DNR IC50 = 25800.0 nM 4.59 Cytostatic activity against human CEM/DNR cells after 3 days by MTS assay 30108897
Unchecked IC50 = 27000.0 nM 4.57 Cytostatic activity against human MCR5 cells after 3 days by MTS assay 30108897
dengue virus type 2 EC50 = 27900.0 nM 4.55 Antiviral activity against Dengue virus 2 strain 16681 infected in African green... 30108897
K562 IC50 = 28100.0 nM 4.55 Cytostatic activity against human K562 cells after 3 days by MTS assay 30108897
Unchecked IC50 = 28100.0 nM 4.55 Cytostatic activity against human K562-TAX cells after 3 days by MTS assay 30108897
BJ IC50 = 32000.0 nM 4.5 Cytostatic activity against human BJ cells after 3 days by MTS assay 30108897

Literature References

PubMed DOI Target Context # Activities
30108897 10.1039/C7MD00319F Unchecked 5
30108897 10.1039/C7MD00319F Hepatitis C virus 2
30108897 10.1039/C7MD00319F HCT-116 2
30108897 10.1039/C7MD00319F Human alphaherpesvirus 1 1
30108897 10.1039/C7MD00319F Coxsackievirus B3 1
30108897 10.1039/C7MD00319F Influenza A virus 1
30108897 10.1039/C7MD00319F Respiratory syncytial virus 1
30108897 10.1039/C7MD00319F dengue virus type 2 1
30108897 10.1039/C7MD00319F HEp-2 1
30108897 10.1039/C7MD00319F Vero 1
30108897 10.1039/C7MD00319F BJ 1
30108897 10.1039/C7MD00319F A549 1
30108897 10.1039/C7MD00319F CCRF-CEM 1
30108897 10.1039/C7MD00319F CEM-DNR 1
30108897 10.1039/C7MD00319F K562 1
30108897 10.1039/C7MD00319F U2OS 1

Data from ChEMBL 36 via Core Engine