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Compound Detail

CHEMBL4211974

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CCOC(=O)c1c(C)cc(OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(C)=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211974
Phase Preclinical
Structure Type MOL
InChI Key KUPKJYRAGVSGOP-IRXKVGRSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
6.22
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38O6
MW 458.60
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.04

Activity Summary

EC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 6600.0 nM 5.18 Antiparasitic activity against bloodstream trypomastigote stage of wild type Try... 30258542

Literature References

PubMed DOI Target Context # Activities
30258542 10.1021/acsmedchemlett.8b00282 Trypanosoma brucei brucei 2
30258542 10.1021/acsmedchemlett.8b00282 Alternative oxidase, mitochondrial 1
30258542 10.1021/acsmedchemlett.8b00282 Unchecked 1
30258542 10.1021/acsmedchemlett.8b00282 HEK-293T 1

Data from ChEMBL 36 via Core Engine