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Compound Detail

CHEMBL3326012

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326012
Phase Preclinical
Structure Type MOL
InChI Key KSHRELRPDBRIGV-HKWYDOOKSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

967.3
MW (Da)
14.28
ALogP
11
HBA
0
HBD
125.0
PSA (Ų)
0.03
QED
3
Ro5 Violations
30
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H82O11
MW 967.29
Aromatic Rings 2
Heavy Atoms 70
NP-Likeness 1.16

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
25084144 10.1016/j.ejmech.2014.07.035 No relevant target 10
25084144 10.1016/j.ejmech.2014.07.035 MCF7 2
25084144 10.1016/j.ejmech.2014.07.035 Serum 1
25084144 10.1016/j.ejmech.2014.07.035 A549 1

Data from ChEMBL 36 via Core Engine