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Compound Detail

CHEMBL196295

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CC(N)(CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196295
Phase Preclinical
Structure Type MOL
InChI Key JMKBMTONIQGJQV-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
4.99
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F3N6
MW 464.50
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 7.4
Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.4 7.4 40.2 1
Unchecked
CHEMBL612545
 Ki 6.75 6.75 179.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 40.2 nM 7.4 Inhibitory concentration against TNF-alpha production in THP-1 cells 15837335
Unchecked Ki = 179.3 nM 6.75 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