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Compound Detail

CHEMBL5193335

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Cc1cnc(-n2nc(C(=O)N[C@H]3COc4ccccc4N(C)C3=S)nc2Cc2ccccc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193335
Phase Preclinical
Structure Type MOL
InChI Key XINNAMBRZCGIRQ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
2.91
ALogP
8
HBA
1
HBD
98.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N7O2S
MW 485.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.17

Activity Summary

EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 5.71 5.71 1949.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 1949.0 nM 5.71 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