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Compound Detail

CHEMBL5081572

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CC/C=C\C/C=C\C/C=C\CCCCCCCc1cc(=O)c2c(O)c(C)c(OCOC)c(C)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081572
Phase Preclinical
Structure Type MOL
InChI Key KJNIKAJYWKIGEE-QNEBEIHSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.7
MW (Da)
7.84
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42O5
MW 482.66
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 1.60

Activity Summary

IC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.79 4.79 16090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 16090.0 nM 4.79 Antiproliferative activity against human MDA-MB-231 cells measured by MTT assay 33860662

Literature References

PubMed DOI Target Context # Activities
33860662 10.1021/acs.jmedchem.1c00085 MDA-MB-231 1
33860662 10.1021/acs.jmedchem.1c00085 MCF7 1

Data from ChEMBL 36 via Core Engine