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Compound Detail

CHEMBL4245315

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COc1c(C)c(O)c2c(c1C)O[C@H](c1ccc(O)cc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4245315
Phase Preclinical
Structure Type MOL
InChI Key VWWMSFMNICMFQB-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.43
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.89
QED
0
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 C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.87

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... 30057155

Literature References

PubMed DOI Target Context # Activities
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-231 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-435 1
30057155 10.1016/j.bmc.2018.07.025 OVCAR-3 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 1

Data from ChEMBL 36 via Core Engine