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Compound Detail

CHEMBL5192442

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CCCCn1nc(C(=O)N[C@H]2COc3ccccc3N(C)C2=S)nc1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192442
Phase Preclinical
Structure Type MOL
InChI Key WZULVHKYHKVWMB-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.62
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O2S
MW 449.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

EC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 510.0 nM 6.29 Anti-necroptic activity in human HT-29 cells assessed as inhibition of TSZ induc... 35398729

Literature References

PubMed DOI Target Context # Activities
35398729 10.1016/j.ejmech.2022.114345 HT-29 2

Data from ChEMBL 36 via Core Engine