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Compound Detail

CHEMBL4800694

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CC1(C)CC[C@]2(C(=O)N[C@H]3CCCc4ccccc43)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800694
Phase Preclinical
Structure Type MOL
InChI Key MONBWRBMNFOYOY-YMCYAQHGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

620.9
MW (Da)
8.40
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.36
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H52N2O3
MW 620.88
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 1.44

Activity Summary

EC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 EC50 6.21 6.21 620.0 1
HT-29
CHEMBL384
 EC50 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 EC50 = 620.0 nM 6.21 Anti-necroptotic activity in mouse L929 cells assessed as inhibition of TNFalpha... 33248849
HT-29 EC50 = 1810.0 nM 5.74 Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... 33248849

Literature References

PubMed DOI Target Context # Activities
33248849 10.1016/j.ejmech.2020.113030 HT-29 1
33248849 10.1016/j.ejmech.2020.113030 L929 1

Data from ChEMBL 36 via Core Engine