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

CHEMBL3938499

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
O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/N=C1/C(=O)N(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3938499
Phase Preclinical
Structure Type MOL
InChI Key RTVYXWXPRRHXOL-ZTKZIYFRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
4.41
ALogP
5
HBA
1
HBD
83.4
PSA (Ų)
0.60
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 C23H13F3N4O3
MW 450.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.32 5.22 4800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Cytotoxicity against human KBV1 cells expressing P-glycoprotein measured after 7... 27391135
NON-PROTEIN TARGET IC50 = 7670.0 nM 5.12 Cytotoxicity against human KB-3-1 cells measured after 72 hrs by MTT assay 27391135

Literature References

PubMed DOI Target Context # Activities
27391135 10.1016/j.ejmech.2016.06.034 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine