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Compound Detail

CHEMBL5558020

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CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2F)c2c(N)n[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558020
Phase Preclinical
Structure Type MOL
InChI Key JFHABBGYYGYKSF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
2.80
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F2N6O2
MW 450.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

EC50 3 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 EC50 6.91 6.91 122.7 1
HT-29
CHEMBL384
 EC50 6.24 6.24 578.6 1
U-937
CHEMBL612794
 EC50 6.02 6.02 945.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 EC50 = 122.7 nM 6.91 Anti-necroptosis activity against TSZ-induced mouse L929 cells 38171150
HT-29 EC50 = 578.6 nM 6.24 Anti-necroptosis activity against TSZ-induced human HT-29 cells 38171150
U-937 EC50 = 945.7 nM 6.02 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