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Compound Detail

CHEMBL197267

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N[C@H](CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197267
Phase Preclinical
Structure Type MOL
InChI Key UTWNBPCVYVJAPN-IBGZPJMESA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.60
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.43
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 C24H21F3N6
MW 450.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 7.4
Ki 1 meas. best 7.25

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 7.25 7.25 56.2 1
Cell line
CHEMBL614840
 IC50 5.74 5.68 1827.0 2

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 = 56.2 nM 7.25 Inhibitory activity against mitogen-activated protein kinase p38 15837335
Cell line IC50 = 1827.0 nM 5.74 Inhibitory concentration against LPS-induced release of TNF-alpha in human whole... 15837335
Cell line IC50 = 2420.0 nM 5.62 Inhibitory concentration against LPS-induced release of IL-1 beta in human whole... 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 Cell line 2
15837335 10.1016/j.bmcl.2005.02.010 THP-1 1

Data from ChEMBL 36 via Core Engine