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Compound Detail

CHEMBL4288693

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CSc1ncnc2c1c1cc(Cl)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288693
Phase Preclinical
Structure Type MOL
InChI Key VXWIMQMHHJTVQX-QZDOHJIMSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
2.55
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 C16H15ClFN3O3S
MW 383.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.12

Activity Summary

IC50 8 meas. best 4.94
EC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.8 5.48 1600.0 2
CCRF-CEM
CHEMBL382
 IC50 4.94 4.94 11600.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.88 4.88 13200.0 1
K562
CHEMBL385
 IC50 4.75 4.75 17600.0 1
CEM-DNR
CHEMBL614547
 IC50 4.73 4.73 18700.0 1
BJ
CHEMBL614358
 IC50 4.67 4.67 21300.0 1
Unchecked
CHEMBL612545
 IC50 4.65 4.605 22600.0 2
U2OS
CHEMBL615023
 IC50 4.54 4.54 29000.0 1
A549
CHEMBL392
 IC50 4.33 4.33 46800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 1600.0 nM 5.8 Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... 30108897
Hepatitis C virus EC50 = 6900.0 nM 5.16 Antiviral activity against HCV genotype 2a infected in human Hep2 replicon cells... 30108897
CCRF-CEM IC50 = 11600.0 nM 4.94 Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay 30108897
Respiratory syncytial virus EC50 = 13200.0 nM 4.88 Antiviral activity against human RSV A2 infected in human Hep2 cells assessed as... 30108897
K562 IC50 = 17600.0 nM 4.75 Cytostatic activity against human K562 cells after 3 days by MTS assay 30108897
CEM-DNR IC50 = 18700.0 nM 4.73 Cytostatic activity against human CEM/DNR cells after 3 days by MTS assay 30108897
BJ IC50 = 21300.0 nM 4.67 Cytostatic activity against human BJ cells after 3 days by MTS assay 30108897
Unchecked IC50 = 22600.0 nM 4.65 Cytostatic activity against human MCR5 cells after 3 days by MTS assay 30108897
Unchecked IC50 = 27400.0 nM 4.56 Cytostatic activity against human K562-TAX cells after 3 days by MTS assay 30108897
U2OS IC50 = 29000.0 nM 4.54 Cytostatic activity against human U2OS cells after 3 days by MTS assay 30108897
A549 IC50 = 46800.0 nM 4.33 Cytostatic activity against human A549 cells after 3 days by MTS assay 30108897

Literature References

PubMed DOI Target Context # Activities
30108897 10.1039/C7MD00319F Unchecked 4
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