Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4779096

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc2c(N)c(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)sc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779096
Phase Preclinical
Structure Type MOL
InChI Key VCEBNKMFMXBIEO-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.92
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11F3N4OS
MW 376.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.72

Activity Summary

Kd 2 meas. best 4.31
IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.4 4.4 40100.0 1
Unchecked
CHEMBL612545
 Kd 4.31 4.215 49100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40100.0 nM 4.4 Binding affinity to HIV1 TAR by FRET based Tat/TAR displacement assay 28002966
Unchecked Kd = 49100.0 nM 4.31 Binding affinity to HIV1 25-2AP TAR by 2-AP based fluorescence assay 28002966
Unchecked Kd = 75000.0 nM 4.12 Binding affinity to HIV1 23-2AP TAR by 2-AP based fluorescence assay 28002966

Literature References

PubMed DOI Target Context # Activities
28002966 10.1021/acs.jmedchem.6b01450 Unchecked 6

Data from ChEMBL 36 via Core Engine