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Compound Detail

CHEMBL4289792

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OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccoc4)ncnc32)[C@@H](F)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289792
Phase Preclinical
Structure Type MOL
InChI Key SKDPBDLRWLLPRD-ZSFPCNDZSA-N
7
Targets
9
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 0.25

Activity Summary

IC50 7 meas. best 5.14
EC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.14 5.14 7200.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.64 4.64 23000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.6 4.6 25200.0 1
U2OS
CHEMBL615023
 IC50 4.43 4.43 37400.0 1
Unchecked
CHEMBL612545
 IC50 4.4 4.35 39900.0 2
BJ
CHEMBL614358
 IC50 4.33 4.33 46200.0 1
HCT-116
CHEMBL394
 IC50 4.3 4.3 49900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 7200.0 nM 5.14 Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay 30108897
Hepatitis C virus EC50 = 23000.0 nM 4.64 Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... 30108897
Respiratory syncytial virus EC50 = 25200.0 nM 4.6 Antiviral activity against human RSV A2 infected in human Hep2 cells assessed as... 30108897
U2OS IC50 = 37400.0 nM 4.43 Cytostatic activity against human U2OS cells after 3 days by MTS assay 30108897
Unchecked IC50 = 39900.0 nM 4.4 Cytostatic activity against human K562-TAX cells after 3 days by MTS assay 30108897
BJ IC50 = 46200.0 nM 4.33 Cytostatic activity against human BJ cells after 3 days by MTS assay 30108897
Unchecked IC50 = 49600.0 nM 4.3 Cytostatic activity against human MCR5 cells after 3 days by MTS assay 30108897
HCT-116 IC50 = 49900.0 nM 4.3 Cytostatic activity against human HCT116 cells after 3 days by MTS assay 30108897
HCT-116 IC50 = 49900.0 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 3
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