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Compound Detail

CHEMBL4285350

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OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285350
Phase Preclinical
Structure Type MOL
InChI Key BEJNXGXTAJJLMM-UKHYVGRKSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

413.8
MW (Da)
3.49
ALogP
6
HBA
2
HBD
80.4
PSA (Ų)
0.54
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 C21H17ClFN3O3
MW 413.84
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.01

Activity Summary

IC50 9 meas. best 4.71
EC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.28 5.04 5200.0 2
Respiratory syncytial virus
CHEMBL612679
 EC50 4.95 4.95 11300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.71 4.71 19700.0 1
K562
CHEMBL385
 IC50 4.61 4.61 24800.0 1
CEM-DNR
CHEMBL614547
 IC50 4.59 4.59 25400.0 1
Unchecked
CHEMBL612545
 IC50 4.58 4.545 26300.0 2
BJ
CHEMBL614358
 IC50 4.57 4.57 27000.0 1
U2OS
CHEMBL615023
 IC50 4.48 4.48 33400.0 1
HCT-116
CHEMBL394
 IC50 4.3 4.3 49500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 5200.0 nM 5.28 Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... 30108897
Respiratory syncytial virus EC50 = 11300.0 nM 4.95 Antiviral activity against human RSV A2 infected in human Hep2 cells assessed as... 30108897
Hepatitis C virus EC50 = 15700.0 nM 4.8 Antiviral activity against HCV genotype 2a infected in human Hep2 replicon cells... 30108897
CCRF-CEM IC50 = 19700.0 nM 4.71 Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay 30108897
K562 IC50 = 24800.0 nM 4.61 Cytostatic activity against human K562 cells after 3 days by MTS assay 30108897
CEM-DNR IC50 = 25400.0 nM 4.59 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 = 27000.0 nM 4.57 Cytostatic activity against human BJ cells after 3 days by MTS assay 30108897
Unchecked IC50 = 30900.0 nM 4.51 Cytostatic activity against human MCR5 cells after 3 days by MTS assay 30108897
U2OS IC50 = 33400.0 nM 4.48 Cytostatic activity against human U2OS cells after 3 days by MTS assay 30108897
HCT-116 IC50 = 49500.0 nM 4.3 Cytostatic activity against human HCT116 cells after 3 days by MTS assay 30108897
HCT-116 IC50 = 49500.0 nM 4.3 Cytostatic activity against human HCT116 p53-/- 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