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Compound Detail

CHEMBL196847

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O=C(CNc1nccc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196847
Phase Preclinical
Structure Type MOL
InChI Key HTATXMNWMOTRSL-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

536.5
MW (Da)
5.52
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.24
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 C28H24F4N6O
MW 536.53
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 5.91
Ki 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.91 5.91 1245.0 1
Unchecked
CHEMBL612545
 Ki 5.75 5.75 1772.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 1245.0 nM 5.91 Inhibitory concentration against TNF-alpha production in THP-1 cells 15837335
Unchecked Ki = 1772.0 nM 5.75 Inhibitory activity against mitogen-activated protein kinase p38 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