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Compound Detail

CHEMBL221538

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C/C1=C/C=C/C[C@@H]([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221538
Phase Preclinical
Structure Type MOL
InChI Key UBTZYTXXERXINX-UBXAVOFNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
5.13
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H46O6
MW 478.67
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 1.75

Literature References

PubMed DOI Target Context # Activities
16962775 10.1016/j.bmcl.2006.08.073 NON-PROTEIN TARGET 5
16962775 10.1016/j.bmcl.2006.08.073 SF-268 1
16962775 10.1016/j.bmcl.2006.08.073 NCI-H460 1
16962775 10.1016/j.bmcl.2006.08.073 MCF7 1
16962775 10.1016/j.bmcl.2006.08.073 OVCAR-3 1
16962775 10.1016/j.bmcl.2006.08.073 DU-145 1
16962775 10.1016/j.bmcl.2006.08.073 LNCaP 1
16962775 10.1016/j.bmcl.2006.08.073 A498 1
16962775 10.1016/j.bmcl.2006.08.073 HUVEC 1

Data from ChEMBL 36 via Core Engine