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Compound Detail

CHEMBL4085215

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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)O)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085215
Phase Preclinical
Structure Type MOL
InChI Key DBNGIDLFGHWUFD-LVPMNLMOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
1.83
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18O5
MW 278.30
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 3.44

Literature References

PubMed DOI Target Context # Activities
28068601 10.1016/j.ejmech.2016.12.044 HL-60 1
28068601 10.1016/j.ejmech.2016.12.044 KG-1a 1
38104376 10.1016/j.ejmech.2023.116024 MDA-MB-231 1
38718622 10.1016/j.ejmech.2024.116426 T-cell 1
38718622 10.1016/j.ejmech.2024.116426 Pyruvate kinase PKM 1

Data from ChEMBL 36 via Core Engine