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

CHEMBL193983

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=C(CNc1nccc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193983
Phase Preclinical
Structure Type MOL
InChI Key MZTBFGORJVNOCH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
5.38
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25F3N6O
MW 518.54
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 5.89
Ki 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.15 6.15 709.0 1
THP-1
CHEMBL614245
 IC50 5.89 5.89 1286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 709.0 nM 6.15 Inhibitory activity against mitogen-activated protein kinase p38 15837335
THP-1 IC50 = 1286.0 nM 5.89 Inhibitory concentration against TNF-alpha production in THP-1 cells 15837335

Literature References

PubMed DOI Target Context # Activities
15837335 10.1016/j.bmcl.2005.02.010 Unchecked 2
15837335 10.1016/j.bmcl.2005.02.010 THP-1 1

Data from ChEMBL 36 via Core Engine