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Compound Detail

CHEMBL4756694

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CC1(C)CC[C@]2(C(=O)NCCNC(=O)OC(C)(C)C)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 CHEMBL4756694
Phase Preclinical
Structure Type MOL
InChI Key FQOOCHWOGACKAD-RGNSUJEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

633.9
MW (Da)
6.85
ALogP
6
HBA
2
HBD
125.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H55N3O5
MW 633.87
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 1.38

Activity Summary

EC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 EC50 5.83 5.83 1480.0 1
HT-29
CHEMBL384
 EC50 5.55 5.55 2810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 EC50 = 1480.0 nM 5.83 Anti-necroptotic activity in mouse L929 cells assessed as inhibition of TNFalpha... 33248849
HT-29 EC50 = 2810.0 nM 5.55 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