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Compound Detail

CHEMBL4292112

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OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@@H](F)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292112
Phase Preclinical
Structure Type MOL
InChI Key DNGSTNJUXPYITR-ZSFPCNDZSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

403.8
MW (Da)
3.09
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.55
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 C19H15ClFN3O4
MW 403.80
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.24

Activity Summary

IC50 8 meas. best 4.86
EC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.34 5.085 4600.0 2
dengue virus type 2
CHEMBL613966
 EC50 4.98 4.98 10500.0 1
CCRF-CEM
CHEMBL382
 IC50 4.86 4.86 13800.0 1
K562
CHEMBL385
 IC50 4.66 4.66 21700.0 1
CEM-DNR
CHEMBL614547
 IC50 4.6 4.6 25000.0 1
Unchecked
CHEMBL612545
 IC50 4.58 4.56 26300.0 2
BJ
CHEMBL614358
 IC50 4.57 4.57 26800.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.46 4.46 34600.0 1
U2OS
CHEMBL615023
 IC50 4.4 4.4 39900.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 4600.0 nM 5.34 Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... 30108897
dengue virus type 2 EC50 = 10500.0 nM 4.98 Antiviral activity against Dengue virus 2 strain 16681 infected in African green... 30108897
CCRF-CEM IC50 = 13800.0 nM 4.86 Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay 30108897
Hepatitis C virus EC50 = 14700.0 nM 4.83 Antiviral activity against HCV genotype 2a infected in human Hep2 replicon cells... 30108897
K562 IC50 = 21700.0 nM 4.66 Cytostatic activity against human K562 cells after 3 days by MTS assay 30108897
CEM-DNR IC50 = 25000.0 nM 4.6 Cytostatic activity against human CEM/DNR cells after 3 days by MTS assay 30108897
Unchecked IC50 = 26300.0 nM 4.58 Cytostatic activity against human K562-TAX cells after 3 days by MTS assay 30108897
BJ IC50 = 26800.0 nM 4.57 Cytostatic activity against human BJ cells after 3 days by MTS assay 30108897
Unchecked IC50 = 28700.0 nM 4.54 Cytostatic activity against human MCR5 cells after 3 days by MTS assay 30108897
Respiratory syncytial virus EC50 = 34600.0 nM 4.46 Antiviral activity against human RSV A2 infected in human Hep2 cells assessed as... 30108897
U2OS IC50 = 39900.0 nM 4.4 Cytostatic activity against human U2OS cells after 3 days by MTS assay 30108897
A549 IC50 = 44600.0 nM 4.35 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 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