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Compound Detail

CHEMBL4283000

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

Basic Information

ChEMBL ID CHEMBL4283000
Phase Preclinical
Structure Type MOL
InChI Key GTGWZYASJJSMAM-ADGXKJENSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
1.50
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Cl2N3O4
MW 370.19
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.32

Activity Summary

IC50 9 meas. best 5.29
EC50 3 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.29 5.29 5100.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.86 4.81 13700.0 2
dengue virus type 2
CHEMBL613966
 EC50 4.76 4.76 17400.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.53 17700.0 2
CEM-DNR
CHEMBL614547
 IC50 4.6 4.6 25100.0 1
U2OS
CHEMBL615023
 IC50 4.56 4.56 27400.0 1
HCT-116
CHEMBL394
 IC50 4.54 4.505 28500.0 2
A549
CHEMBL392
 IC50 4.49 4.49 32600.0 1
K562
CHEMBL385
 IC50 4.35 4.35 44600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 5100.0 nM 5.29 Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay 30108897
Hepatitis C virus EC50 = 13700.0 nM 4.86 Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... 30108897
dengue virus type 2 EC50 = 17400.0 nM 4.76 Antiviral activity against Dengue virus 2 strain 16681 infected in African green... 30108897
Hepatitis C virus EC50 = 17400.0 nM 4.76 Antiviral activity against HCV genotype 2a infected in human Hep2 replicon cells... 30108897
Unchecked IC50 = 17700.0 nM 4.75 Cytostatic activity against human K562-TAX cells after 3 days by MTS assay 30108897
CEM-DNR IC50 = 25100.0 nM 4.6 Cytostatic activity against human CEM/DNR cells after 3 days by MTS assay 30108897
U2OS IC50 = 27400.0 nM 4.56 Cytostatic activity against human U2OS cells after 3 days by MTS assay 30108897
HCT-116 IC50 = 28500.0 nM 4.54 Cytostatic activity against human HCT116 p53-/- cells after 3 days by MTS assay 30108897
A549 IC50 = 32600.0 nM 4.49 Cytostatic activity against human A549 cells after 3 days by MTS assay 30108897
HCT-116 IC50 = 34000.0 nM 4.47 Cytostatic activity against human HCT116 cells after 3 days by MTS assay 30108897
K562 IC50 = 44600.0 nM 4.35 Cytostatic activity against human K562 cells after 3 days by MTS assay 30108897
Unchecked IC50 = 49000.0 nM 4.31 Cytostatic activity against human MCR5 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