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Compound Detail

CHEMBL5563845

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CCn1nc(-c2ccc3c(c2)CCN3C(=O)CC2CCCCC2)c2c(N)n[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563845
Phase Preclinical
Structure Type MOL
InChI Key RLTULLLGZDRAKC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.25
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N6O2
MW 420.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

EC50 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 EC50 7.19 7.19 64.5 1
U-937
CHEMBL612794
 EC50 6.06 6.06 878.7 1
HT-29
CHEMBL384
 EC50 6.05 6.05 891.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 EC50 = 64.48 nM 7.19 Anti-necroptosis activity against TSZ-induced mouse L929 cells 38171150
U-937 EC50 = 878.72 nM 6.06 Anti-necroptosis activity against TSZ-induced human U-937 cells 38171150
HT-29 EC50 = 891.34 nM 6.05 Anti-necroptosis activity against TSZ-induced human HT-29 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