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Compound Detail

CHEMBL5188420

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CC(C)n1nc(C(=O)N[C@H]2COc3ccccc3N(C)C2=S)nc1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188420
Phase Preclinical
Structure Type MOL
InChI Key RPZBXSBUJLKNOZ-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.40
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O2S
MW 435.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

EC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 6.44 6.44 359.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 359.6 nM 6.44 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