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Compound Detail

CHEMBL5567207

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CCn1nc(-c2ccc3c(c2)CCN3Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567207
Phase Preclinical
Structure Type MOL
InChI Key DYEFBDAXTRMGKE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.85
ALogP
7
HBA
2
HBD
102.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F3N6O2
MW 470.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.61

Activity Summary

EC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 EC50 6.35 6.35 450.6 1
U-937
CHEMBL612794
 EC50 6.0 6.0 990.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 EC50 = 450.6 nM 6.35 Anti-necroptosis activity against TSZ-induced mouse L929 cells 38171150
U-937 EC50 = 990.2 nM 6.0 Anti-necroptosis activity against TSZ-induced human U-937 cells 38171150

Literature References

PubMed DOI Target Context # Activities
38171150 10.1016/j.ejmech.2023.116076 Receptor-interacting serine/threonine-protein kinase 1 1
38171150 10.1016/j.ejmech.2023.116076 HT-29 1
38171150 10.1016/j.ejmech.2023.116076 U-937 1
38171150 10.1016/j.ejmech.2023.116076 L929 1

Data from ChEMBL 36 via Core Engine