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Compound Detail

CHEMBL4747957

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CC1(C)CC[C@]2(C(=O)n3cnc(-c4cccnc4)c3)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 CHEMBL4747957
Phase Preclinical
Structure Type MOL
InChI Key GXKRPLQWYWDFQN-CXUPGZSSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

618.8
MW (Da)
7.80
ALogP
7
HBA
0
HBD
105.7
PSA (Ų)
0.34
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 C39H46N4O3
MW 618.82
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.25

Activity Summary

EC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 6.51 6.51 310.0 1
L929
CHEMBL612267
 EC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 310.0 nM 6.51 Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... 33248849
L929 EC50 = 860.0 nM 6.07 Anti-necroptotic activity in mouse L929 cells assessed as inhibition of TNFalpha... 33248849

Literature References

PubMed DOI Target Context # Activities
33248849 10.1016/j.ejmech.2020.113030 HT-29 9
33248849 10.1016/j.ejmech.2020.113030 Heat shock protein HSP90 6
33248849 10.1016/j.ejmech.2020.113030 Mus musculus 4
33248849 10.1016/j.ejmech.2020.113030 Rattus norvegicus 3
33248849 10.1016/j.ejmech.2020.113030 L929 2

Data from ChEMBL 36 via Core Engine