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Compound Detail

CHEMBL4203629

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CC(=O)OC/C=C(\C)CC/C=C(\C)COC(=O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203629
Phase Preclinical
Structure Type MOL
InChI Key OBPMGWHOMKDDAR-WSPXSRFVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.49
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O6
MW 348.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.56

Activity Summary

IC50 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alternative oxidase, mitochondrial
CHEMBL4295594
 IC50 8.04 8.04 9.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alternative oxidase, mitochondrial IC50 = 9.1 nM 8.04 Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ub... 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 HEK-293T 1

Data from ChEMBL 36 via Core Engine